(E)-1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-hydroxyanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-[4-(hydroxymethyl)-3-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one

C110H92Cl2FN15O26 — CID 159723124

IUPAC(E)-1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-hydroxyanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-[4-(hydroxymethyl)-3-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(Nc2ncccc2C(=O)/C=C/c2ccc(OC)c([N+](=O)[O-])c2)ccc1CO.COc1ccc(/C=C/C(=O)c2cccnc2Nc2cc(CO)c(CO)c(OC)c2)cc1[N+](=O)[O-].COc1ccc(/C=C/C(=O)c2cccnc2Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-].COc1ccc(/C=C/C(=O)c2cccnc2Nc2ccc(F)cc2)cc1[N+](=O)[O-].COc1ccc(/C=C/C(=O)c2cccnc2Nc2ccc(O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H23N3O7.C23H21N3O6.C21H15Cl2N3O4.C21H16FN3O4.C21H17N3O5/c1-33-22-8-6-15(10-20(22)27(31)32)5-7-21(30)18-4-3-9-25-24(18)26-17-11-16(13-28)19(14-29)23(12-17)34-2;1-31-21-10-6-15(12-19(21)26(29)30)5-9-20(28)18-4-3-11-24-23(18)25-17-8-7-16(14-27)22(13-17)32-2;1-30-20-9-5-13(11-18(20)26(28)29)4-8-19(27)15-3-2-10-24-21(15)25-17-7-6-14(22)12-16(17)23;1-29-20-11-5-14(13-18(20)25(27)28)4-10-19(26)17-3-2-12-23-21(17)24-16-8-6-15(22)7-9-16;1-29-20-11-5-14(13-18(20)24(27)28)4-10-19(26)17-3-2-12-22-21(17)23-15-6-8-16(25)9-7-15/h3-12,28-29H,13-14H2,1-2H3,(H,25,26);3-13,27H,14H2,1-2H3,(H,24,25);2-12H,1H3,(H,24,25);2-13H,1H3,(H,23,24);2-13,25H,1H3,(H,22,23)/b7-5+;9-5+;8-4+;2*10-4+
InChIKeyNAHHNYDIOKURFK-PIADREOISA-N
MW2129.93 g/mol
LogP22.84
Rot. Bonds40

About (E)-1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-hydroxyanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-[4-(hydroxymethyl)-3-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one

(E)-1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-hydroxyanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-[4-(hydroxymethyl)-3-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one (PubChem CID 159723124) has the molecular formula C110H92Cl2FN15O26 and a molecular weight of 2129.93 g/mol. Its IUPAC name is (E)-1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-hydroxyanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-[4-(hydroxymethyl)-3-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-hydroxyanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-[4-(hydroxymethyl)-3-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
PubChem CID159723124
Molecular FormulaC110H92Cl2FN15O26
Molecular Weight2129.93 g/mol
Exact Mass2127.57
IUPAC Name(E)-1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-hydroxyanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-[4-(hydroxymethyl)-3-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(Nc2ncccc2C(=O)/C=C/c2ccc(OC)c([N+](=O)[O-])c2)ccc1CO.COc1ccc(/C=C/C(=O)c2cccnc2Nc2cc(CO)c(CO)c(OC)c2)cc1[N+](=O)[O-].COc1ccc(/C=C/C(=O)c2cccnc2Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-].COc1ccc(/C=C/C(=O)c2cccnc2Nc2ccc(F)cc2)cc1[N+](=O)[O-].COc1ccc(/C=C/C(=O)c2cccnc2Nc2ccc(O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H23N3O7.C23H21N3O6.C21H15Cl2N3O4.C21H16FN3O4.C21H17N3O5/c1-33-22-8-6-15(10-20(22)27(31)32)5-7-21(30)18-4-3-9-25-24(18)26-17-11-16(13-28)19(14-29)23(12-17)34-2;1-31-21-10-6-15(12-19(21)26(29)30)5-9-20(28)18-4-3-11-24-23(18)25-17-8-7-16(14-27)22(13-17)32-2;1-30-20-9-5-13(11-18(20)26(28)29)4-8-19(27)15-3-2-10-24-21(15)25-17-7-6-14(22)12-16(17)23;1-29-20-11-5-14(13-18(20)25(27)28)4-10-19(26)17-3-2-12-23-21(17)24-16-8-6-15(22)7-9-16;1-29-20-11-5-14(13-18(20)24(27)28)4-10-19(26)17-3-2-12-22-21(17)23-15-6-8-16(25)9-7-15/h3-12,28-29H,13-14H2,1-2H3,(H,25,26);3-13,27H,14H2,1-2H3,(H,24,25);2-12H,1H3,(H,24,25);2-13H,1H3,(H,23,24);2-13,25H,1H3,(H,22,23)/b7-5+;9-5+;8-4+;2*10-4+
InChIKeyNAHHNYDIOKURFK-PIADREOISA-N
XLogP22.84
TPSA571.18 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds40
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002129.93
LogP ≤ 522.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-hydroxyanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-[4-(hydroxymethyl)-3-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 123651664
(E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 118000094
1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 123976851
3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 123868019
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19560972
1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 123850392
(E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19560992
(E)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 118000103
(E)-1-(2,4-dichlorophenyl)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19562933
(E)-1-(4-aminophenyl)-3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]prop-2-en-1-one
CID 118000114
(E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19564756
(E)-3-(4-hydroxyphenyl)-N-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 84552248

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-hydroxyanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-[4-(hydroxymethyl)-3-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-hydroxyanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-[4-(hydroxymethyl)-3-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one (CID 159723124) is (E)-1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-hydroxyanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-[4-(hydroxymethyl)-3-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-hydroxyanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-[4-(hydroxymethyl)-3-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-hydroxyanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-[4-(hydroxymethyl)-3-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one is COc1cc(Nc2ncccc2C(=O)/C=C/c2ccc(OC)c([N+](=O)[O-])c2)ccc1CO.COc1ccc(/C=C/C(=O)c2cccnc2Nc2cc(CO)c(CO)c(OC)c2)cc1[N+](=O)[O-].COc1ccc(/C=C/C(=O)c2cccnc2Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-].COc1ccc(/C=C/C(=O)c2cccnc2Nc2ccc(F)cc2)cc1[N+](=O)[O-].COc1ccc(/C=C/C(=O)c2cccnc2Nc2ccc(O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-hydroxyanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-[4-(hydroxymethyl)-3-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is NAHHNYDIOKURFK-PIADREOISA-N. The full InChI is InChI=1S/C24H23N3O7.C23H21N3O6.C21H15Cl2N3O4.C21H16FN3O4.C21H17N3O5/c1-33-22-8-6-15(10-20(22)27(31)32)5-7-21(30)18-4-3-9-25-24(18)26-17-11-16(13-28)19(14-29)23(12-17)34-2;1-31-21-10-6-15(12-19(21)26(29)30)5-9-20(28)18-4-3-11-24-23(18)25-17-8-7-16(14-27)22(13-17)32-2;1-30-20-9-5-13(11-18(20)26(28)29)4-8-19(27)15-3-2-10-24-21(15)25-17-7-6-14(22)12-16(17)23;1-29-20-11-5-14(13-18(20)25(27)28)4-10-19(26)17-3-2-12-23-21(17)24-16-8-6-15(22)7-9-16;1-29-20-11-5-14(13-18(20)24(27)28)4-10-19(26)17-3-2-12-22-21(17)23-15-6-8-16(25)9-7-15/h3-12,28-29H,13-14H2,1-2H3,(H,25,26);3-13,27H,14H2,1-2H3,(H,24,25);2-12H,1H3,(H,24,25);2-13H,1H3,(H,23,24);2-13,25H,1H3,(H,22,23)/b7-5+;9-5+;8-4+;2*10-4+.
What are the key properties of (E)-1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-hydroxyanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-[4-(hydroxymethyl)-3-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?
(E)-1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-hydroxyanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-[4-(hydroxymethyl)-3-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 2129.93 g/mol, XLogP of 22.84, 40 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-fluoroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-(4-hydroxyanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-1-[2-[4-(hydroxymethyl)-3-methoxyanilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 159723124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).