3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid

C17H17NO4 — CID 70039083

IUPAC3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid
SMILESCOc1ccc(OC)c(NC=C(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C17H17NO4/c1-21-13-8-9-16(22-2)15(10-13)18-11-14(17(19)20)12-6-4-3-5-7-12/h3-11,18H,1-2H3,(H,19,20)
InChIKeyWGVKDPAIVTUBLI-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.24
Rot. Bonds6

About 3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid

3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid (PubChem CID 70039083) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid
PubChem CID70039083
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid
SMILESCOc1ccc(OC)c(NC=C(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C17H17NO4/c1-21-13-8-9-16(22-2)15(10-13)18-11-14(17(19)20)12-6-4-3-5-7-12/h3-11,18H,1-2H3,(H,19,20)
InChIKeyWGVKDPAIVTUBLI-UHFFFAOYSA-N
XLogP3.24
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.24
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

3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid
CID 70039469
N-(2,5-dimethoxyphenyl)-4-phenylbenzamide
CID 667706
(Z)-3-(2,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83956182
3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 70038814
4-N-(2,5-dimethoxyphenyl)-1-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049315
(E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one
CID 139030217
(E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one
CID 2188681
methyl 4-[(2,5-dimethoxyphenyl)carbamoyl]benzoate
CID 16585566
N-(2,5-dimethoxyphenyl)naphthalene-2-carboxamide
CID 4011159
(Z)-3-(2,4-dimethoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83955645
N-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-2,5-dimethoxyaniline
CID 2317744
N-(2,5-dimethoxyphenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119475

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid?
The IUPAC name of 3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid (CID 70039083) is 3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid.
What is the SMILES notation for 3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid?
The canonical SMILES for 3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid is COc1ccc(OC)c(NC=C(C(=O)O)c2ccccc2)c1.
What is the InChIKey of 3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid?
The InChIKey is WGVKDPAIVTUBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-21-13-8-9-16(22-2)15(10-13)18-11-14(17(19)20)12-6-4-3-5-7-12/h3-11,18H,1-2H3,(H,19,20).
What are the key properties of 3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid?
3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid has a molecular weight of 299.33 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 70039083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).