2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone

C23H20O5 — CID 174815281

IUPAC2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone
SMILESCc1c(C(=O)O)cccc1C(=O)O.Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C14H12O.C9H8O4/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-10H,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyVWUBRLODBUFXBY-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.62
Rot. Bonds4

About 2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone

2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone (PubChem CID 174815281) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone
PubChem CID174815281
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone
SMILESCc1c(C(=O)O)cccc1C(=O)O.Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C14H12O.C9H8O4/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-10H,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyVWUBRLODBUFXBY-UHFFFAOYSA-N
XLogP4.62
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
4-benzoyl-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586588
2-benzoyl-5-(4-methylbenzoyl)terephthalic acid
CID 23586512
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
benzoic acid;4-methylbenzoic acid
CID 71272637
diphenylmethanone;ethane;toluene
CID 157406780
[4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone
CID 151070047
(4-methylphenyl)-phenylmethanone;prop-2-enoic acid
CID 175172073
phthalic acid;toluene
CID 174855044
(2-methylphenyl)-(4-methylphenyl)methanone
CID 6613295
[4-(4-methylphenyl)sulfinylphenyl]-phenylmethanone
CID 11450048

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone (CID 174815281) is 2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone is Cc1c(C(=O)O)cccc1C(=O)O.Cc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone?
The InChIKey is VWUBRLODBUFXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O.C9H8O4/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-10H,1H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone?
2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone has a molecular weight of 376.41 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;(4-methylphenyl)-phenylmethanone is sourced from PubChem (CID 174815281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).