(4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate

C16H13ClO3 — CID 54117728

IUPAC(4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate
SMILESCc1cc(OC(=O)c2ccccc2C)ccc1C(=O)Cl
InChIInChI=1S/C16H13ClO3/c1-10-5-3-4-6-14(10)16(19)20-12-7-8-13(15(17)18)11(2)9-12/h3-9H,1-2H3
InChIKeyNLNIZCHVJGNJEV-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.90
Rot. Bonds3

About (4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate

(4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate (PubChem CID 54117728) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is (4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate.

Molecular Properties

Compound Name(4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate
PubChem CID54117728
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Name(4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate
SMILESCc1cc(OC(=O)c2ccccc2C)ccc1C(=O)Cl
InChIInChI=1S/C16H13ClO3/c1-10-5-3-4-6-14(10)16(19)20-12-7-8-13(15(17)18)11(2)9-12/h3-9H,1-2H3
InChIKeyNLNIZCHVJGNJEV-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylbenzoyl chloride;dihydrochloride
CID 141083599
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739
2-methyl-4-propoxybenzoyl chloride
CID 82631959
2-methyl-4-(trifluoromethoxy)benzoyl chloride;thionyl dichloride
CID 159105640
(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid
CID 13176853
[4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate
CID 23206626
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
4-hydroxy-2-methylbenzoyl chloride
CID 103689413
bromo 2-methylbenzoate
CID 67185739
[4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate
CID 5089286
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 2-methylbenzoate
CID 19645386
(3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate
CID 19181435

Frequently Asked Questions

What is the IUPAC name of (4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate?
The IUPAC name of (4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate (CID 54117728) is (4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate.
What is the SMILES notation for (4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate?
The canonical SMILES for (4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate is Cc1cc(OC(=O)c2ccccc2C)ccc1C(=O)Cl.
What is the InChIKey of (4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate?
The InChIKey is NLNIZCHVJGNJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3/c1-10-5-3-4-6-14(10)16(19)20-12-7-8-13(15(17)18)11(2)9-12/h3-9H,1-2H3.
What are the key properties of (4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate?
(4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate has a molecular weight of 288.73 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbonochloridoyl-3-methylphenyl) 2-methylbenzoate is sourced from PubChem (CID 54117728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).