4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid

C18H18ClNO3 — CID 141008024

IUPAC4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid
SMILESCc1cccc(CC(C)C(=O)Nc2cc(Cl)ccc2C(=O)O)c1
InChIInChI=1S/C18H18ClNO3/c1-11-4-3-5-13(8-11)9-12(2)17(21)20-16-10-14(19)6-7-15(16)18(22)23/h3-8,10,12H,9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyPQPKXZGBBHFTQX-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.16
Rot. Bonds5

About 4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid

4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid (PubChem CID 141008024) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid
PubChem CID141008024
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid
SMILESCc1cccc(CC(C)C(=O)Nc2cc(Cl)ccc2C(=O)O)c1
InChIInChI=1S/C18H18ClNO3/c1-11-4-3-5-13(8-11)9-12(2)17(21)20-16-10-14(19)6-7-15(16)18(22)23/h3-8,10,12H,9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyPQPKXZGBBHFTQX-UHFFFAOYSA-N
XLogP4.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-[[3-(3-methoxyphenyl)-2-methylpropanoyl]amino]benzoic acid
CID 141008032
4-chloro-3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]benzoic acid
CID 141007973
4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid
CID 2204406
4-chloro-2-[(2-phenylacetyl)amino]benzoic acid
CID 3880553
(2S)-N-(3-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 56610654
4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid
CID 58994734
5-chloro-2-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid
CID 141008013
4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid
CID 29299845
4-chloro-2-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 62335862
4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
CID 62692918
2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid
CID 43354284
4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid
CID 17341374

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid (CID 141008024) is 4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid is Cc1cccc(CC(C)C(=O)Nc2cc(Cl)ccc2C(=O)O)c1.
What is the InChIKey of 4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid?
The InChIKey is PQPKXZGBBHFTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-11-4-3-5-13(8-11)9-12(2)17(21)20-16-10-14(19)6-7-15(16)18(22)23/h3-8,10,12H,9H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid?
4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid has a molecular weight of 331.80 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 141008024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).