3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid

C16H15NO3 — CID 70039469

IUPAC3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C(=CNc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H15NO3/c1-20-14-9-7-12(8-10-14)15(16(18)19)11-17-13-5-3-2-4-6-13/h2-11,17H,1H3,(H,18,19)
InChIKeyNBEBERWLGHNFBO-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.23
Rot. Bonds5

About 3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid

3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 70039469) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid
PubChem CID70039469
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C(=CNc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H15NO3/c1-20-14-9-7-12(8-10-14)15(16(18)19)11-17-13-5-3-2-4-6-13/h2-11,17H,1H3,(H,18,19)
InChIKeyNBEBERWLGHNFBO-UHFFFAOYSA-N
XLogP3.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 70038814
3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid
CID 70039083
2-[(4-methoxyanilino)methylidene]propanedioic acid
CID 18473105
(Z)-3-(3-methoxyanilino)-2-phenylprop-2-enoate
CID 18771371
(E)-3-anilino-1,2-diphenylprop-2-en-1-one
CID 6292138
(Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 132549616
methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate
CID 53337026
anisole;methyl 4-methoxybenzoate
CID 158093995
3-anilino-2-methoxycarbonylprop-2-enoic acid
CID 23246551
(Z)-3-(3,4-dimethoxyphenyl)-4-(4-phenoxyanilino)but-3-en-2-one
CID 6505710
(Z)-2-amino-3-anilino-1-(3-methoxyphenyl)prop-2-en-1-one
CID 71097759
(E)-2-(4-methoxyphenyl)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoic acid
CID 162357081

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid (CID 70039469) is 3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid is COc1ccc(C(=CNc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is NBEBERWLGHNFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-20-14-9-7-12(8-10-14)15(16(18)19)11-17-13-5-3-2-4-6-13/h2-11,17H,1H3,(H,18,19).
What are the key properties of 3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid?
3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 269.30 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 70039469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).