3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid

C13H14ClNO3 — CID 67302297

IUPAC3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid
SMILESCCC(=O)NC(=Cc1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H14ClNO3/c1-3-12(16)15-11(13(17)18)7-9-5-4-8(2)10(14)6-9/h4-7H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHSMGUNVNXLAFAU-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.60
Rot. Bonds4

About 3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid

3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid (PubChem CID 67302297) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid
PubChem CID67302297
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid
SMILESCCC(=O)NC(=Cc1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H14ClNO3/c1-3-12(16)15-11(13(17)18)7-9-5-4-8(2)10(14)6-9/h4-7H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHSMGUNVNXLAFAU-UHFFFAOYSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid
CID 106817799
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid
CID 7139904
4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate
CID 54698943
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 7139976
(2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562743
(Z)-3-(3-chloro-4-ethoxyphenyl)-2-(3,4-dimethylphenyl)prop-2-enoic acid
CID 83953009
(E)-3-[4-(2-chlorophenoxy)-3-methylphenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
CID 22148671
2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 43357562
(Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
CID 83951117
(Z)-3-(3-chloro-4-ethoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
CID 83953026

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid (CID 67302297) is 3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid is CCC(=O)NC(=Cc1ccc(C)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid?
The InChIKey is HSMGUNVNXLAFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-3-12(16)15-11(13(17)18)7-9-5-4-8(2)10(14)6-9/h4-7H,3H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid?
3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid has a molecular weight of 267.71 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid is sourced from PubChem (CID 67302297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).