(3-formylphenyl) 4-methylbenzoate

C15H12O3 — CID 807171

IUPAC(3-formylphenyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(C=O)c2)cc1
InChIInChI=1S/C15H12O3/c1-11-5-7-13(8-6-11)15(17)18-14-4-2-3-12(9-14)10-16/h2-10H,1H3
InChIKeyQHRMZEFTFQSMEN-UHFFFAOYSA-N
MW240.26 g/mol
LogP3.03
Rot. Bonds3

About (3-formylphenyl) 4-methylbenzoate

(3-formylphenyl) 4-methylbenzoate (PubChem CID 807171) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is (3-formylphenyl) 4-methylbenzoate.

Molecular Properties

Compound Name(3-formylphenyl) 4-methylbenzoate
PubChem CID807171
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Name(3-formylphenyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(C=O)c2)cc1
InChIInChI=1S/C15H12O3/c1-11-5-7-13(8-6-11)15(17)18-14-4-2-3-12(9-14)10-16/h2-10H,1H3
InChIKeyQHRMZEFTFQSMEN-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-formylphenyl) 4-propan-2-yloxybenzoate
CID 23011947
(3-formylphenyl) 3,4-dimethoxybenzoate
CID 40560630
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 168599704
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 6267234
bis(3-formylphenyl) oxalate
CID 10968521
[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5426343
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195053
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1001770
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate
CID 145376836
(4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid
CID 159902249
(3-formylphenyl) furan-2-carboxylate
CID 565183

Frequently Asked Questions

What is the IUPAC name of (3-formylphenyl) 4-methylbenzoate?
The IUPAC name of (3-formylphenyl) 4-methylbenzoate (CID 807171) is (3-formylphenyl) 4-methylbenzoate.
What is the SMILES notation for (3-formylphenyl) 4-methylbenzoate?
The canonical SMILES for (3-formylphenyl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2cccc(C=O)c2)cc1.
What is the InChIKey of (3-formylphenyl) 4-methylbenzoate?
The InChIKey is QHRMZEFTFQSMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3/c1-11-5-7-13(8-6-11)15(17)18-14-4-2-3-12(9-14)10-16/h2-10H,1H3.
What are the key properties of (3-formylphenyl) 4-methylbenzoate?
(3-formylphenyl) 4-methylbenzoate has a molecular weight of 240.26 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formylphenyl) 4-methylbenzoate is sourced from PubChem (CID 807171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).