1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C23H21N3O6 — CID 123850392

IUPAC1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2cccnc2Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C23H21N3O6/c1-30-20-13-15(14-21(31-2)22(20)32-3)6-11-19(27)18-5-4-12-24-23(18)25-16-7-9-17(10-8-16)26(28)29/h4-14H,1-3H3,(H,24,25)
InChIKeyTUKDCSCHSMPYNS-UHFFFAOYSA-N
MW435.44 g/mol
LogP4.66
Rot. Bonds9

About 1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 123850392) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is 1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID123850392
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2cccnc2Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C23H21N3O6/c1-30-20-13-15(14-21(31-2)22(20)32-3)6-11-19(27)18-5-4-12-24-23(18)25-16-7-9-17(10-8-16)26(28)29/h4-14H,1-3H3,(H,24,25)
InChIKeyTUKDCSCHSMPYNS-UHFFFAOYSA-N
XLogP4.66
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one
CID 123659495
(E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 118000094
1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 154059881
1-[2-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 123651664
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605309
4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid
CID 141346142
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 154059906
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
N-[2-(4-methoxyanilino)-3-pyridinyl]-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
CID 118724063
(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534321

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 123850392) is 1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C=CC(=O)c2cccnc2Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC.
What is the InChIKey of 1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is TUKDCSCHSMPYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-30-20-13-15(14-21(31-2)22(20)32-3)6-11-19(27)18-5-4-12-24-23(18)25-16-7-9-17(10-8-16)26(28)29/h4-14H,1-3H3,(H,24,25).
What are the key properties of 1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 435.44 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 123850392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).