(E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one

C22H19N3O5 — CID 118000094

IUPAC(E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccnc2Nc2ccc(CO)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O5/c1-30-21-11-7-15(13-19(21)25(28)29)6-10-20(27)18-3-2-12-23-22(18)24-17-8-4-16(14-26)5-9-17/h2-13,26H,14H2,1H3,(H,23,24)/b10-6+
InChIKeyPMEALZBMZKYKJD-UXBLZVDNSA-N
MW405.41 g/mol
LogP4.13
Rot. Bonds8

About (E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one

(E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one (PubChem CID 118000094) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is (E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
PubChem CID118000094
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name(E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccnc2Nc2ccc(CO)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O5/c1-30-21-11-7-15(13-19(21)25(28)29)6-10-20(27)18-3-2-12-23-22(18)24-17-8-4-16(14-26)5-9-17/h2-13,26H,14H2,1H3,(H,23,24)/b10-6+
InChIKeyPMEALZBMZKYKJD-UXBLZVDNSA-N
XLogP4.13
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2,4-dichloroanilino)-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 123651664
1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 123850392
(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
1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one
CID 123659495
3-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 123868019
(E)-3-[2-(4-hydroxyanilino)-3-pyridinyl]-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one
CID 118000101
(E)-1-(3-amino-4-methoxyphenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one;(E)-3-(2-anilino-3-pyridinyl)-1-(4-chlorophenyl)prop-2-en-1-one;(E)-1-(3,4-dimethoxyphenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one;(E)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 159180885
1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 123976851
(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enehydrazide
CID 91684043
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid
CID 141346142
(E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 5287289

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one (CID 118000094) is (E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccnc2Nc2ccc(CO)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is PMEALZBMZKYKJD-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-30-21-11-7-15(13-19(21)25(28)29)6-10-20(27)18-3-2-12-23-22(18)24-17-8-4-16(14-26)5-9-17/h2-13,26H,14H2,1H3,(H,23,24)/b10-6+.
What are the key properties of (E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?
(E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 405.41 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 118000094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).