3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid

C18H19NO3 — CID 70038814

IUPAC3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C(=CNc2cc(C)cc(C)c2)C(=O)O)cc1
InChIInChI=1S/C18H19NO3/c1-12-8-13(2)10-15(9-12)19-11-17(18(20)21)14-4-6-16(22-3)7-5-14/h4-11,19H,1-3H3,(H,20,21)
InChIKeyDQOGDJZZIPMRCO-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.85
Rot. Bonds5

About 3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid

3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 70038814) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid
PubChem CID70038814
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C(=CNc2cc(C)cc(C)c2)C(=O)O)cc1
InChIInChI=1S/C18H19NO3/c1-12-8-13(2)10-15(9-12)19-11-17(18(20)21)14-4-6-16(22-3)7-5-14/h4-11,19H,1-3H3,(H,20,21)
InChIKeyDQOGDJZZIPMRCO-UHFFFAOYSA-N
XLogP3.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.85
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-anilino-2-(4-methoxyphenyl)prop-2-enoic acid
CID 70039469
3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid
CID 70039083
N-(3,5-dimethylphenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651159
2-[(4-methoxyanilino)methylidene]propanedioic acid
CID 18473105
(Z)-3-(3-methoxyanilino)-2-phenylprop-2-enoate
CID 18771371
(Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 132549616
(Z)-3-(2-amino-4-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 146079155
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
(E)-2-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenylprop-2-enamide
CID 175523541
(Z)-2-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 83950888
formic acid;methyl 4-methoxybenzoate
CID 159779883
(Z)-3-(2,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83956182

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid (CID 70038814) is 3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid is COc1ccc(C(=CNc2cc(C)cc(C)c2)C(=O)O)cc1.
What is the InChIKey of 3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is DQOGDJZZIPMRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-12-8-13(2)10-15(9-12)19-11-17(18(20)21)14-4-6-16(22-3)7-5-14/h4-11,19H,1-3H3,(H,20,21).
What are the key properties of 3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid?
3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 70038814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).