2-[3-(4-chlorobenzoyl)-2-methylanilino]acetic acid

C16H14ClNO3 — CID 23341862

IUPAC2-[3-(4-chlorobenzoyl)-2-methylanilino]acetic acid
SMILESCc1c(NCC(=O)O)cccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO3/c1-10-13(3-2-4-14(10)18-9-15(19)20)16(21)11-5-7-12(17)8-6-11/h2-8,18H,9H2,1H3,(H,19,20)
InChIKeyCRDDNIXTCOYTIW-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.38
Rot. Bonds5

About 2-[3-(4-chlorobenzoyl)-2-methylanilino]acetic acid

2-[3-(4-chlorobenzoyl)-2-methylanilino]acetic acid (PubChem CID 23341862) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-[3-(4-chlorobenzoyl)-2-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorobenzoyl)-2-methylanilino]acetic acid
PubChem CID23341862
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name2-[3-(4-chlorobenzoyl)-2-methylanilino]acetic acid
SMILESCc1c(NCC(=O)O)cccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO3/c1-10-13(3-2-4-14(10)18-9-15(19)20)16(21)11-5-7-12(17)8-6-11/h2-8,18H,9H2,1H3,(H,19,20)
InChIKeyCRDDNIXTCOYTIW-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3-(4-chlorobenzoyl)-2-methylphenyl]acetate
CID 21325981
2-[4-(3-chlorobenzoyl)-2-methylanilino]acetic acid
CID 23341867
(3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone
CID 21432886
3-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]-N,2-dimethylbenzamide
CID 87029357
2-(2-benzoylanilino)-1-(4-methylphenyl)ethanone
CID 110825945
methyl 3-[(4-chlorobenzoyl)amino]-2-methylbenzoate
CID 956522
3-[[2-(4-chlorophenyl)acetyl]amino]-2-methylbenzoic acid
CID 974933
3-[(4-chloro-2-methylphenyl)methylamino]-N,2-dimethylbenzamide
CID 104853999
1-[2-(4-chlorobenzoyl)phenyl]ethanone
CID 2800946
2-(2-amino-3-chloroanilino)acetic acid
CID 104834433
2-(2-acetylanilino)acetic acid;methanamine
CID 69423543
2-[2-[(E)-4-oxopent-2-en-2-yl]anilino]acetic acid
CID 70550819

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorobenzoyl)-2-methylanilino]acetic acid?
The IUPAC name of 2-[3-(4-chlorobenzoyl)-2-methylanilino]acetic acid (CID 23341862) is 2-[3-(4-chlorobenzoyl)-2-methylanilino]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorobenzoyl)-2-methylanilino]acetic acid?
The canonical SMILES for 2-[3-(4-chlorobenzoyl)-2-methylanilino]acetic acid is Cc1c(NCC(=O)O)cccc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorobenzoyl)-2-methylanilino]acetic acid?
The InChIKey is CRDDNIXTCOYTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-10-13(3-2-4-14(10)18-9-15(19)20)16(21)11-5-7-12(17)8-6-11/h2-8,18H,9H2,1H3,(H,19,20).
What are the key properties of 2-[3-(4-chlorobenzoyl)-2-methylanilino]acetic acid?
2-[3-(4-chlorobenzoyl)-2-methylanilino]acetic acid has a molecular weight of 303.75 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorobenzoyl)-2-methylanilino]acetic acid is sourced from PubChem (CID 23341862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).