2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane

C24H23NO5 — CID 143240188

IUPAC2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane
SMILESCC.CC(=O)Oc1cccc(C(=O)Nc2cc(-c3ccccc3)ccc2C(=O)O)c1
InChIInChI=1S/C22H17NO5.C2H6/c1-14(24)28-18-9-5-8-17(12-18)21(25)23-20-13-16(10-11-19(20)22(26)27)15-6-3-2-4-7-15;1-2/h2-13H,1H3,(H,23,25)(H,26,27);1-2H3
InChIKeySXKVTUJWDUIKQU-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.26
Rot. Bonds5

About 2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane

2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane (PubChem CID 143240188) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane.

Molecular Properties

Compound Name2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane
PubChem CID143240188
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane
SMILESCC.CC(=O)Oc1cccc(C(=O)Nc2cc(-c3ccccc3)ccc2C(=O)O)c1
InChIInChI=1S/C22H17NO5.C2H6/c1-14(24)28-18-9-5-8-17(12-18)21(25)23-20-13-16(10-11-19(20)22(26)27)15-6-3-2-4-7-15;1-2/h2-13H,1H3,(H,23,25)(H,26,27);1-2H3
InChIKeySXKVTUJWDUIKQU-UHFFFAOYSA-N
XLogP5.26
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.26
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

2-[(2-acetyloxy-5-phenylbenzoyl)amino]-4-phenylbenzoic acid
CID 89038090
2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid
CID 142866220
[3-[[2-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927976
2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid
CID 67342997
4-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 67344510
[3-(3-phenylbenzoyl)phenyl] acetate
CID 131863068
2-[1-(3-acetyloxyphenyl)ethenylamino]-4-phenoxybenzoic acid
CID 89335656
[3-[[2-[(3-acetamidobenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928042
2-[(2-carboxybenzoyl)amino]-4-phenylbenzoic acid
CID 167346908
2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 67342853
[3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]carbamoyl]phenyl] acetate
CID 3992027
2-benzamido-4-(4-chloro-3-methoxyphenyl)benzoic acid
CID 174641958

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane?
The IUPAC name of 2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane (CID 143240188) is 2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane.
What is the SMILES notation for 2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane?
The canonical SMILES for 2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane is CC.CC(=O)Oc1cccc(C(=O)Nc2cc(-c3ccccc3)ccc2C(=O)O)c1.
What is the InChIKey of 2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane?
The InChIKey is SXKVTUJWDUIKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5.C2H6/c1-14(24)28-18-9-5-8-17(12-18)21(25)23-20-13-16(10-11-19(20)22(26)27)15-6-3-2-4-7-15;1-2/h2-13H,1H3,(H,23,25)(H,26,27);1-2H3.
What are the key properties of 2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane?
2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane has a molecular weight of 405.45 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane is sourced from PubChem (CID 143240188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).