carboxy 4-methyl-2-phenylbenzoate

C15H12O4 — CID 87382013

IUPACcarboxy 4-methyl-2-phenylbenzoate
SMILESCc1ccc(C(=O)OC(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C15H12O4/c1-10-7-8-12(14(16)19-15(17)18)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,18)
InChIKeyRIKBYURFZPUVFS-UHFFFAOYSA-N
MW256.26 g/mol
LogP3.50
Rot. Bonds2

About carboxy 4-methyl-2-phenylbenzoate

carboxy 4-methyl-2-phenylbenzoate (PubChem CID 87382013) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is carboxy 4-methyl-2-phenylbenzoate.

Molecular Properties

Compound Namecarboxy 4-methyl-2-phenylbenzoate
PubChem CID87382013
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Namecarboxy 4-methyl-2-phenylbenzoate
SMILESCc1ccc(C(=O)OC(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C15H12O4/c1-10-7-8-12(14(16)19-15(17)18)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,18)
InChIKeyRIKBYURFZPUVFS-UHFFFAOYSA-N
XLogP3.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4-methyl-2-phenylphenyl) hydrogen carbonate
CID 22141660
dicarboxy benzene-1,2-dicarboxylate
CID 57208478
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-phenylbenzoate
CID 7229156
ethane;methyl 4-methyl-2-pyridin-3-ylbenzoate
CID 142338592
methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid
CID 70270036
(4-methyl-2-phenylphenyl) carbamate
CID 68986573
(4-methyl-2-phenylphenyl) hydrogen sulfate
CID 68929282
methyl 2-phenyl-4-sulfanylbenzoate
CID 54364019
methyl 4-amino-2-phenylbenzoate
CID 15406988
1-(2-chloro-4-methylphenyl)-2-(2-phenylphenyl)ethane-1,2-dione
CID 126202988
methyl 2-(2-acetylphenyl)-4-methylbenzoate
CID 143835405
N,5-dimethyl-2-phenylbenzamide
CID 154716266

Frequently Asked Questions

What is the IUPAC name of carboxy 4-methyl-2-phenylbenzoate?
The IUPAC name of carboxy 4-methyl-2-phenylbenzoate (CID 87382013) is carboxy 4-methyl-2-phenylbenzoate.
What is the SMILES notation for carboxy 4-methyl-2-phenylbenzoate?
The canonical SMILES for carboxy 4-methyl-2-phenylbenzoate is Cc1ccc(C(=O)OC(=O)O)c(-c2ccccc2)c1.
What is the InChIKey of carboxy 4-methyl-2-phenylbenzoate?
The InChIKey is RIKBYURFZPUVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c1-10-7-8-12(14(16)19-15(17)18)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,18).
What are the key properties of carboxy 4-methyl-2-phenylbenzoate?
carboxy 4-methyl-2-phenylbenzoate has a molecular weight of 256.26 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 4-methyl-2-phenylbenzoate is sourced from PubChem (CID 87382013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).