4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid

C22H18N2O4 — CID 141346142

IUPAC4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1/C=C/C(=O)c1cccnc1Nc1ccccc1
InChIInChI=1S/C22H18N2O4/c1-28-20-14-16(22(26)27)10-9-15(20)11-12-19(25)18-8-5-13-23-21(18)24-17-6-3-2-4-7-17/h2-14H,1H3,(H,23,24)(H,26,27)/b12-11+
InChIKeyGDTWIMKGXSJYKB-VAWYXSNFSA-N
MW374.40 g/mol
LogP4.43
Rot. Bonds7

About 4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid

4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid (PubChem CID 141346142) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid
PubChem CID141346142
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1/C=C/C(=O)c1cccnc1Nc1ccccc1
InChIInChI=1S/C22H18N2O4/c1-28-20-14-16(22(26)27)10-9-15(20)11-12-19(25)18-8-5-13-23-21(18)24-17-6-3-2-4-7-17/h2-14H,1H3,(H,23,24)(H,26,27)/b12-11+
InChIKeyGDTWIMKGXSJYKB-VAWYXSNFSA-N
XLogP4.43
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-anilino-3-pyridinyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 154059881
1-(3-amino-4-methoxyphenyl)-3-(2-anilino-3-pyridinyl)prop-2-en-1-one
CID 123938743
3-[(3-carbamoyl-2-pyridinyl)amino]benzoic acid
CID 43358933
1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 123976851
1-[2-(4-nitroanilino)-3-pyridinyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 123850392
3-[(3-ethoxycarbonyl-2-pyridinyl)amino]benzoic acid
CID 43358939
1-(3-amino-4-methoxyphenyl)-3-[2-(4-methoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 154059909
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-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 154059906
(E)-1-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 118000094
2-(5-benzamido-2-methoxyanilino)pyridine-3-carboxylic acid
CID 178064937
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid (CID 141346142) is 4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1/C=C/C(=O)c1cccnc1Nc1ccccc1.
What is the InChIKey of 4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid?
The InChIKey is GDTWIMKGXSJYKB-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-28-20-14-16(22(26)27)10-9-15(20)11-12-19(25)18-8-5-13-23-21(18)24-17-6-3-2-4-7-17/h2-14H,1H3,(H,23,24)(H,26,27)/b12-11+.
What are the key properties of 4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid?
4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid has a molecular weight of 374.40 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-methoxybenzoic acid is sourced from PubChem (CID 141346142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).