4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid

C18H17NO4 — CID 977756

IUPAC4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
SMILESCOc1cccc(C(=O)C=C(C)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H17NO4/c1-12(19-15-8-6-13(7-9-15)18(21)22)10-17(20)14-4-3-5-16(11-14)23-2/h3-11,19H,1-2H3,(H,21,22)
InChIKeyDYZHDZDXNKFVEB-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.59
Rot. Bonds6

About 4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid

4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid (PubChem CID 977756) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
PubChem CID977756
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
SMILESCOc1cccc(C(=O)C=C(C)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H17NO4/c1-12(19-15-8-6-13(7-9-15)18(21)22)10-17(20)14-4-3-5-16(11-14)23-2/h3-11,19H,1-2H3,(H,21,22)
InChIKeyDYZHDZDXNKFVEB-UHFFFAOYSA-N
XLogP3.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one
CID 5428617
(E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one
CID 126104122
4-[(3-methoxyphenyl)carbamoylamino]benzoic acid
CID 4286151
1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 1276376
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5408042
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 2917325
4-[2-(3-methoxyphenoxy)propanoylamino]benzoic acid
CID 43905180
(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 5408001
N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-3-methoxybenzamide
CID 74313239
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid (CID 977756) is 4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid is COc1cccc(C(=O)C=C(C)Nc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
The InChIKey is DYZHDZDXNKFVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-12(19-15-8-6-13(7-9-15)18(21)22)10-17(20)14-4-3-5-16(11-14)23-2/h3-11,19H,1-2H3,(H,21,22).
What are the key properties of 4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid?
4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid is sourced from PubChem (CID 977756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).