2-[3-[(4-chlorobenzoyl)amino]phenoxy]carbonylbenzoic acid

C21H14ClNO5 — CID 23904668

IUPAC2-[3-[(4-chlorobenzoyl)amino]phenoxy]carbonylbenzoic acid
SMILESO=C(Nc1cccc(OC(=O)c2ccccc2C(=O)O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClNO5/c22-14-10-8-13(9-11-14)19(24)23-15-4-3-5-16(12-15)28-21(27)18-7-2-1-6-17(18)20(25)26/h1-12H,(H,23,24)(H,25,26)
InChIKeyCYOHTHJHXJOQDX-UHFFFAOYSA-N
MW395.80 g/mol
LogP4.51
Rot. Bonds5

About 2-[3-[(4-chlorobenzoyl)amino]phenoxy]carbonylbenzoic acid

2-[3-[(4-chlorobenzoyl)amino]phenoxy]carbonylbenzoic acid (PubChem CID 23904668) has the molecular formula C21H14ClNO5 and a molecular weight of 395.80 g/mol. Its IUPAC name is 2-[3-[(4-chlorobenzoyl)amino]phenoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name2-[3-[(4-chlorobenzoyl)amino]phenoxy]carbonylbenzoic acid
PubChem CID23904668
Molecular FormulaC21H14ClNO5
Molecular Weight395.80 g/mol
Exact Mass395.06
IUPAC Name2-[3-[(4-chlorobenzoyl)amino]phenoxy]carbonylbenzoic acid
SMILESO=C(Nc1cccc(OC(=O)c2ccccc2C(=O)O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClNO5/c22-14-10-8-13(9-11-14)19(24)23-15-4-3-5-16(12-15)28-21(27)18-7-2-1-6-17(18)20(25)26/h1-12H,(H,23,24)(H,25,26)
InChIKeyCYOHTHJHXJOQDX-UHFFFAOYSA-N
XLogP4.51
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(4-fluorobenzoyl)amino]phenyl] 4-fluorobenzoate
CID 3409068
4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid
CID 3107993
4-chloro-N-(3-pyrimidin-2-yloxyphenyl)benzamide
CID 39262452
[3-(2-benzamidobenzoyl)oxyphenyl] 2-benzamidobenzoate
CID 154371121
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2-phenylethyl)benzoate
CID 19181459
3-benzamido-N-(5-chloro-2-pyridinyl)benzamide
CID 3929829
2-[[4-[(4-chlorophenyl)carbamoyl]phenoxy]methyl]benzoic acid
CID 22684313
4-chloro-N-[3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]benzamide
CID 19645135
4-chloro-N-[3-(3,3-dimethyl-2-oxobutoxy)phenyl]benzamide
CID 19645276
[2-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126231194
N-[3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-2-methylbenzamide
CID 19645063
N-(4-anilinophenyl)-4-chlorobenzamide
CID 681104

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorobenzoyl)amino]phenoxy]carbonylbenzoic acid?
The IUPAC name of 2-[3-[(4-chlorobenzoyl)amino]phenoxy]carbonylbenzoic acid (CID 23904668) is 2-[3-[(4-chlorobenzoyl)amino]phenoxy]carbonylbenzoic acid.
What is the SMILES notation for 2-[3-[(4-chlorobenzoyl)amino]phenoxy]carbonylbenzoic acid?
The canonical SMILES for 2-[3-[(4-chlorobenzoyl)amino]phenoxy]carbonylbenzoic acid is O=C(Nc1cccc(OC(=O)c2ccccc2C(=O)O)c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[(4-chlorobenzoyl)amino]phenoxy]carbonylbenzoic acid?
The InChIKey is CYOHTHJHXJOQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO5/c22-14-10-8-13(9-11-14)19(24)23-15-4-3-5-16(12-15)28-21(27)18-7-2-1-6-17(18)20(25)26/h1-12H,(H,23,24)(H,25,26).
What are the key properties of 2-[3-[(4-chlorobenzoyl)amino]phenoxy]carbonylbenzoic acid?
2-[3-[(4-chlorobenzoyl)amino]phenoxy]carbonylbenzoic acid has a molecular weight of 395.80 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorobenzoyl)amino]phenoxy]carbonylbenzoic acid is sourced from PubChem (CID 23904668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).