2-benzoyl-5-(4-methylbenzoyl)terephthalic acid

C23H16O6 — CID 23586512

IUPAC2-benzoyl-5-(4-methylbenzoyl)terephthalic acid
SMILESCc1ccc(C(=O)c2cc(C(=O)O)c(C(=O)c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C23H16O6/c1-13-7-9-15(10-8-13)21(25)17-12-18(22(26)27)16(11-19(17)23(28)29)20(24)14-5-3-2-4-6-14/h2-12H,1H3,(H,26,27)(H,28,29)
InChIKeyWNBRNOMQRZFOSB-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.85
Rot. Bonds6

About 2-benzoyl-5-(4-methylbenzoyl)terephthalic acid

2-benzoyl-5-(4-methylbenzoyl)terephthalic acid (PubChem CID 23586512) has the molecular formula C23H16O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-benzoyl-5-(4-methylbenzoyl)terephthalic acid.

Molecular Properties

Compound Name2-benzoyl-5-(4-methylbenzoyl)terephthalic acid
PubChem CID23586512
Molecular FormulaC23H16O6
Molecular Weight388.38 g/mol
Exact Mass388.09
IUPAC Name2-benzoyl-5-(4-methylbenzoyl)terephthalic acid
SMILESCc1ccc(C(=O)c2cc(C(=O)O)c(C(=O)c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C23H16O6/c1-13-7-9-15(10-8-13)21(25)17-12-18(22(26)27)16(11-19(17)23(28)29)20(24)14-5-3-2-4-6-14/h2-12H,1H3,(H,26,27)(H,28,29)
InChIKeyWNBRNOMQRZFOSB-UHFFFAOYSA-N
XLogP3.85
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzoyl-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586588
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone
CID 174815281
benzoic acid;4-methylbenzoic acid
CID 71272637
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602
4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586554
(2-methylphenyl)-(4-methylphenyl)methanone
CID 6613295
diphenylmethanone;ethane;toluene
CID 157406780
4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid
CID 70344518
[4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone
CID 151070047
(2-iodo-4-methylphenyl)-phenylmethanone
CID 170986222
2-(3-methylbenzoyl)benzoic acid
CID 2801746

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-5-(4-methylbenzoyl)terephthalic acid?
The IUPAC name of 2-benzoyl-5-(4-methylbenzoyl)terephthalic acid (CID 23586512) is 2-benzoyl-5-(4-methylbenzoyl)terephthalic acid.
What is the SMILES notation for 2-benzoyl-5-(4-methylbenzoyl)terephthalic acid?
The canonical SMILES for 2-benzoyl-5-(4-methylbenzoyl)terephthalic acid is Cc1ccc(C(=O)c2cc(C(=O)O)c(C(=O)c3ccccc3)cc2C(=O)O)cc1.
What is the InChIKey of 2-benzoyl-5-(4-methylbenzoyl)terephthalic acid?
The InChIKey is WNBRNOMQRZFOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O6/c1-13-7-9-15(10-8-13)21(25)17-12-18(22(26)27)16(11-19(17)23(28)29)20(24)14-5-3-2-4-6-14/h2-12H,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-benzoyl-5-(4-methylbenzoyl)terephthalic acid?
2-benzoyl-5-(4-methylbenzoyl)terephthalic acid has a molecular weight of 388.38 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-5-(4-methylbenzoyl)terephthalic acid is sourced from PubChem (CID 23586512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).