3-(3-chloro-2-methylanilino)-3-oxo-2-phenylpropanoic acid

C16H14ClNO3 — CID 175133979

IUPAC3-(3-chloro-2-methylanilino)-3-oxo-2-phenylpropanoic acid
SMILESCc1c(Cl)cccc1NC(=O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C16H14ClNO3/c1-10-12(17)8-5-9-13(10)18-15(19)14(16(20)21)11-6-3-2-4-7-11/h2-9,14H,1H3,(H,18,19)(H,20,21)
InChIKeyVNHDWMQKQARQCF-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.46
Rot. Bonds4

About 3-(3-chloro-2-methylanilino)-3-oxo-2-phenylpropanoic acid

3-(3-chloro-2-methylanilino)-3-oxo-2-phenylpropanoic acid (PubChem CID 175133979) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-3-oxo-2-phenylpropanoic acid
PubChem CID175133979
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name3-(3-chloro-2-methylanilino)-3-oxo-2-phenylpropanoic acid
SMILESCc1c(Cl)cccc1NC(=O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C16H14ClNO3/c1-10-12(17)8-5-9-13(10)18-15(19)14(16(20)21)11-6-3-2-4-7-11/h2-9,14H,1H3,(H,18,19)(H,20,21)
InChIKeyVNHDWMQKQARQCF-UHFFFAOYSA-N
XLogP3.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(benzhydrylamino)-N-(3-chloro-2-methylphenyl)propanamide
CID 55430532
N,N'-bis(2,3-dimethylphenyl)-2-phenylpropanediamide
CID 3393245
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
3-[(3-chloro-2-methylphenyl)carbamoyl]-4-phenylpentanoic acid
CID 3310163
N-(3-chloro-2-methylphenyl)-2-sulfanylpropanamide
CID 83768417
N-(3-chloro-2-methylphenyl)-4-[2-(2,2-diphenylacetyl)hydrazinyl]-4-oxobutanamide
CID 3434978
(2R)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 54991184
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 28508515
(2S)-2-(benzenesulfonamido)-N-(3-chloro-2-methylphenyl)propanamide
CID 41330887
1-(3-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 19165606
3-acetamido-N-(3-chloro-2-methylphenyl)-3-phenylpropanamide
CID 17401242

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-3-oxo-2-phenylpropanoic acid?
The IUPAC name of 3-(3-chloro-2-methylanilino)-3-oxo-2-phenylpropanoic acid (CID 175133979) is 3-(3-chloro-2-methylanilino)-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-3-oxo-2-phenylpropanoic acid is Cc1c(Cl)cccc1NC(=O)C(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-3-oxo-2-phenylpropanoic acid?
The InChIKey is VNHDWMQKQARQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-10-12(17)8-5-9-13(10)18-15(19)14(16(20)21)11-6-3-2-4-7-11/h2-9,14H,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-(3-chloro-2-methylanilino)-3-oxo-2-phenylpropanoic acid?
3-(3-chloro-2-methylanilino)-3-oxo-2-phenylpropanoic acid has a molecular weight of 303.75 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 175133979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).