2-acetyl-4-(3,4-diacetylphenyl)benzoic acid

C19H16O5 — CID 54415638

IUPAC2-acetyl-4-(3,4-diacetylphenyl)benzoic acid
SMILESCC(=O)c1ccc(-c2ccc(C(=O)O)c(C(C)=O)c2)cc1C(C)=O
InChIInChI=1S/C19H16O5/c1-10(20)15-6-4-13(8-17(15)11(2)21)14-5-7-16(19(23)24)18(9-14)12(3)22/h4-9H,1-3H3,(H,23,24)
InChIKeyVXEZVCINIDUGBL-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.66
Rot. Bonds5

About 2-acetyl-4-(3,4-diacetylphenyl)benzoic acid

2-acetyl-4-(3,4-diacetylphenyl)benzoic acid (PubChem CID 54415638) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-acetyl-4-(3,4-diacetylphenyl)benzoic acid.

Molecular Properties

Compound Name2-acetyl-4-(3,4-diacetylphenyl)benzoic acid
PubChem CID54415638
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name2-acetyl-4-(3,4-diacetylphenyl)benzoic acid
SMILESCC(=O)c1ccc(-c2ccc(C(=O)O)c(C(C)=O)c2)cc1C(C)=O
InChIInChI=1S/C19H16O5/c1-10(20)15-6-4-13(8-17(15)11(2)21)14-5-7-16(19(23)24)18(9-14)12(3)22/h4-9H,1-3H3,(H,23,24)
InChIKeyVXEZVCINIDUGBL-UHFFFAOYSA-N
XLogP3.66
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-acetyl-4-[4-(3-acetyl-4-methylphenyl)phenyl]phenyl]ethanone
CID 143811695
2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid
CID 139637817
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
4-(3-acetyl-4-formylphenyl)-2-(methylcarbamoyl)benzoic acid
CID 58545263
2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid
CID 146758850
4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid
CID 19934257
2-acetyl-5-chlorobenzoic acid
CID 11229391
2-acetyl-5-fluorobenzoic acid
CID 117279010
4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 57303644
2-acetyl-5-carbamoylterephthalic acid
CID 123957028
4-acetylbenzene-1,2,3-tricarboxylic acid
CID 57156687
4-(2-acetylbenzoyl)phthalic acid
CID 71123619

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-(3,4-diacetylphenyl)benzoic acid?
The IUPAC name of 2-acetyl-4-(3,4-diacetylphenyl)benzoic acid (CID 54415638) is 2-acetyl-4-(3,4-diacetylphenyl)benzoic acid.
What is the SMILES notation for 2-acetyl-4-(3,4-diacetylphenyl)benzoic acid?
The canonical SMILES for 2-acetyl-4-(3,4-diacetylphenyl)benzoic acid is CC(=O)c1ccc(-c2ccc(C(=O)O)c(C(C)=O)c2)cc1C(C)=O.
What is the InChIKey of 2-acetyl-4-(3,4-diacetylphenyl)benzoic acid?
The InChIKey is VXEZVCINIDUGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-10(20)15-6-4-13(8-17(15)11(2)21)14-5-7-16(19(23)24)18(9-14)12(3)22/h4-9H,1-3H3,(H,23,24).
What are the key properties of 2-acetyl-4-(3,4-diacetylphenyl)benzoic acid?
2-acetyl-4-(3,4-diacetylphenyl)benzoic acid has a molecular weight of 324.33 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-(3,4-diacetylphenyl)benzoic acid is sourced from PubChem (CID 54415638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).