4-chloro-2-[[3-(3-methoxyphenyl)-2-methylpropanoyl]amino]benzoic acid

C18H18ClNO4 — CID 141008032

IUPAC4-chloro-2-[[3-(3-methoxyphenyl)-2-methylpropanoyl]amino]benzoic acid
SMILESCOc1cccc(CC(C)C(=O)Nc2cc(Cl)ccc2C(=O)O)c1
InChIInChI=1S/C18H18ClNO4/c1-11(8-12-4-3-5-14(9-12)24-2)17(21)20-16-10-13(19)6-7-15(16)18(22)23/h3-7,9-11H,8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyXAGGNTKALWDQKN-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.86
Rot. Bonds6

About 4-chloro-2-[[3-(3-methoxyphenyl)-2-methylpropanoyl]amino]benzoic acid

4-chloro-2-[[3-(3-methoxyphenyl)-2-methylpropanoyl]amino]benzoic acid (PubChem CID 141008032) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 4-chloro-2-[[3-(3-methoxyphenyl)-2-methylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[3-(3-methoxyphenyl)-2-methylpropanoyl]amino]benzoic acid
PubChem CID141008032
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name4-chloro-2-[[3-(3-methoxyphenyl)-2-methylpropanoyl]amino]benzoic acid
SMILESCOc1cccc(CC(C)C(=O)Nc2cc(Cl)ccc2C(=O)O)c1
InChIInChI=1S/C18H18ClNO4/c1-11(8-12-4-3-5-14(9-12)24-2)17(21)20-16-10-13(19)6-7-15(16)18(22)23/h3-7,9-11H,8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyXAGGNTKALWDQKN-UHFFFAOYSA-N
XLogP3.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid
CID 141008024
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
3-(3-chlorophenyl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 109478503
4-chloro-3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]benzoic acid
CID 141007973
(2S)-2-(4-chlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 42051145
4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid
CID 2204406
4-chloro-2-[(2,4-dimethoxybenzoyl)amino]benzoic acid
CID 45436153
N-(5-chloro-2-methylphenyl)-2-(3-methoxyphenyl)acetamide
CID 3576472
4-chloro-2-[(2-phenylacetyl)amino]benzoic acid
CID 3880553
N-(5-chloro-2-piperidin-1-ylphenyl)-N'-[1-(3-methoxyphenyl)propan-2-yl]oxamide
CID 86943894
(2S)-N-(3-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 56610654
4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid
CID 115411059

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-(3-methoxyphenyl)-2-methylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[3-(3-methoxyphenyl)-2-methylpropanoyl]amino]benzoic acid (CID 141008032) is 4-chloro-2-[[3-(3-methoxyphenyl)-2-methylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[3-(3-methoxyphenyl)-2-methylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[3-(3-methoxyphenyl)-2-methylpropanoyl]amino]benzoic acid is COc1cccc(CC(C)C(=O)Nc2cc(Cl)ccc2C(=O)O)c1.
What is the InChIKey of 4-chloro-2-[[3-(3-methoxyphenyl)-2-methylpropanoyl]amino]benzoic acid?
The InChIKey is XAGGNTKALWDQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-11(8-12-4-3-5-14(9-12)24-2)17(21)20-16-10-13(19)6-7-15(16)18(22)23/h3-7,9-11H,8H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-chloro-2-[[3-(3-methoxyphenyl)-2-methylpropanoyl]amino]benzoic acid?
4-chloro-2-[[3-(3-methoxyphenyl)-2-methylpropanoyl]amino]benzoic acid has a molecular weight of 347.80 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-(3-methoxyphenyl)-2-methylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 141008032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).