methyl 5-formyl-4-methyl-2-phenylbenzoate

C16H14O3 — CID 174407984

IUPACmethyl 5-formyl-4-methyl-2-phenylbenzoate
SMILESCOC(=O)c1cc(C=O)c(C)cc1-c1ccccc1
InChIInChI=1S/C16H14O3/c1-11-8-14(12-6-4-3-5-7-12)15(16(18)19-2)9-13(11)10-17/h3-10H,1-2H3
InChIKeyBEBRTMBECGPVTM-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.26
Rot. Bonds3

About methyl 5-formyl-4-methyl-2-phenylbenzoate

methyl 5-formyl-4-methyl-2-phenylbenzoate (PubChem CID 174407984) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 5-formyl-4-methyl-2-phenylbenzoate.

Molecular Properties

Compound Namemethyl 5-formyl-4-methyl-2-phenylbenzoate
PubChem CID174407984
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Namemethyl 5-formyl-4-methyl-2-phenylbenzoate
SMILESCOC(=O)c1cc(C=O)c(C)cc1-c1ccccc1
InChIInChI=1S/C16H14O3/c1-11-8-14(12-6-4-3-5-7-12)15(16(18)19-2)9-13(11)10-17/h3-10H,1-2H3
InChIKeyBEBRTMBECGPVTM-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-phenyl-5-[(E)-2-phenylethenyl]benzene-1,4-dicarboxylate
CID 134959139
methyl 2-fluoro-4-formyl-5-methylbenzoate
CID 90317126
methyl 6-phenyl-2,3-dihydro-1H-indene-5-carboxylate
CID 132566202
methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid
CID 70270036
methyl 6-tert-butyl-3-formylazulene-1-carboxylate
CID 15440525
methyl 2-amino-4-methyl-5-phenylbenzoate
CID 113445321
methyl 4-amino-2-phenylbenzoate
CID 15406988
methyl 2-phenyl-4-sulfanylbenzoate
CID 54364019
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407
2,5-diformyl-4-methoxycarbonylbenzoic acid;methoxymethane
CID 176556695
methyl 3-acetylazulene-1-carboxylate
CID 11241652
methyl 5-acetyl-2-(2-formyl-5-methyl-4-phenylmethoxyphenyl)benzoate
CID 20631666

Frequently Asked Questions

What is the IUPAC name of methyl 5-formyl-4-methyl-2-phenylbenzoate?
The IUPAC name of methyl 5-formyl-4-methyl-2-phenylbenzoate (CID 174407984) is methyl 5-formyl-4-methyl-2-phenylbenzoate.
What is the SMILES notation for methyl 5-formyl-4-methyl-2-phenylbenzoate?
The canonical SMILES for methyl 5-formyl-4-methyl-2-phenylbenzoate is COC(=O)c1cc(C=O)c(C)cc1-c1ccccc1.
What is the InChIKey of methyl 5-formyl-4-methyl-2-phenylbenzoate?
The InChIKey is BEBRTMBECGPVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-11-8-14(12-6-4-3-5-7-12)15(16(18)19-2)9-13(11)10-17/h3-10H,1-2H3.
What are the key properties of methyl 5-formyl-4-methyl-2-phenylbenzoate?
methyl 5-formyl-4-methyl-2-phenylbenzoate has a molecular weight of 254.28 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-formyl-4-methyl-2-phenylbenzoate is sourced from PubChem (CID 174407984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).