2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid

C22H17NO6 — CID 67342997

IUPAC2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid
SMILESCC(=O)Oc1ccc(C(=O)Nc2cc(Oc3ccccc3)ccc2C(=O)O)cc1
InChIInChI=1S/C22H17NO6/c1-14(24)28-17-9-7-15(8-10-17)21(25)23-20-13-18(11-12-19(20)22(26)27)29-16-5-3-2-4-6-16/h2-13H,1H3,(H,23,25)(H,26,27)
InChIKeySQUJGKLMHFIXCJ-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.35
Rot. Bonds6

About 2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid

2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid (PubChem CID 67342997) has the molecular formula C22H17NO6 and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid.

Molecular Properties

Compound Name2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid
PubChem CID67342997
Molecular FormulaC22H17NO6
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid
SMILESCC(=O)Oc1ccc(C(=O)Nc2cc(Oc3ccccc3)ccc2C(=O)O)cc1
InChIInChI=1S/C22H17NO6/c1-14(24)28-17-9-7-15(8-10-17)21(25)23-20-13-18(11-12-19(20)22(26)27)29-16-5-3-2-4-6-16/h2-13H,1H3,(H,23,25)(H,26,27)
InChIKeySQUJGKLMHFIXCJ-UHFFFAOYSA-N
XLogP4.35
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-acetyloxyphenyl)ethenylamino]-4-phenoxybenzoic acid
CID 89335656
2-[(3,5-dichlorobenzoyl)amino]-4-phenoxybenzoic acid
CID 67344063
2-benzamido-4-(3-fluorophenoxy)benzoic acid
CID 67341850
2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 67342854
2-[(2-hydroxybenzoyl)amino]-4-phenoxybenzoic acid
CID 67343612
4-phenoxy-2-(pyridine-3-carbonylamino)benzoic acid
CID 67343472
2-benzamido-4-(4-nitrophenoxy)benzoic acid
CID 67343170
2-[[4-(3-chlorophenoxy)benzoyl]amino]benzoic acid
CID 11990480
2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane
CID 143240188
2-[(3-nitrobenzoyl)amino]-4-phenoxybenzoic acid
CID 67342906
phenoxybenzene;phenyl acetate
CID 159251324
5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate
CID 54711888

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid?
The IUPAC name of 2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid (CID 67342997) is 2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid.
What is the SMILES notation for 2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid?
The canonical SMILES for 2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid is CC(=O)Oc1ccc(C(=O)Nc2cc(Oc3ccccc3)ccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid?
The InChIKey is SQUJGKLMHFIXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO6/c1-14(24)28-17-9-7-15(8-10-17)21(25)23-20-13-18(11-12-19(20)22(26)27)29-16-5-3-2-4-6-16/h2-13H,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid?
2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid has a molecular weight of 391.38 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid is sourced from PubChem (CID 67342997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).