3-[(3-chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid

C17H16ClNO4 — CID 839470

IUPAC3-[(3-chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid
SMILESCCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2C)cc1Cl
InChIInChI=1S/C17H16ClNO4/c1-3-23-15-8-7-11(9-13(15)18)16(20)19-14-6-4-5-12(10(14)2)17(21)22/h4-9H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyUGBPTUYFJGUHDC-UHFFFAOYSA-N
MW333.77 g/mol
LogP4.00
Rot. Bonds5

About 3-[(3-chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid

3-[(3-chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid (PubChem CID 839470) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 3-[(3-chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid
PubChem CID839470
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name3-[(3-chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid
SMILESCCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2C)cc1Cl
InChIInChI=1S/C17H16ClNO4/c1-3-23-15-8-7-11(9-13(15)18)16(20)19-14-6-4-5-12(10(14)2)17(21)22/h4-9H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyUGBPTUYFJGUHDC-UHFFFAOYSA-N
XLogP4.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid?
The IUPAC name of 3-[(3-chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid (CID 839470) is 3-[(3-chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(3-chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(3-chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid is CCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2C)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid?
The InChIKey is UGBPTUYFJGUHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-3-23-15-8-7-11(9-13(15)18)16(20)19-14-6-4-5-12(10(14)2)17(21)22/h4-9H,3H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-[(3-chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid?
3-[(3-chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid has a molecular weight of 333.77 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 839470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).