(3,4-dimethylphenyl) 4-chlorobenzoate;methane

C16H17ClO2 — CID 159732966

IUPAC(3,4-dimethylphenyl) 4-chlorobenzoate;methane
SMILESC.Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C15H13ClO2.CH4/c1-10-3-8-14(9-11(10)2)18-15(17)12-4-6-13(16)7-5-12;/h3-9H,1-2H3;1H4
InChIKeyNBLWKNKPQMEBHJ-UHFFFAOYSA-N
MW276.76 g/mol
LogP4.81
Rot. Bonds2

About (3,4-dimethylphenyl) 4-chlorobenzoate;methane

(3,4-dimethylphenyl) 4-chlorobenzoate;methane (PubChem CID 159732966) has the molecular formula C16H17ClO2 and a molecular weight of 276.76 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 4-chlorobenzoate;methane.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 4-chlorobenzoate;methane
PubChem CID159732966
Molecular FormulaC16H17ClO2
Molecular Weight276.76 g/mol
Exact Mass276.09
IUPAC Name(3,4-dimethylphenyl) 4-chlorobenzoate;methane
SMILESC.Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C15H13ClO2.CH4/c1-10-3-8-14(9-11(10)2)18-15(17)12-4-6-13(16)7-5-12;/h3-9H,1-2H3;1H4
InChIKeyNBLWKNKPQMEBHJ-UHFFFAOYSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333
(3,4-dimethylphenyl) 4-acetamidobenzoate
CID 4010192
(3,4-dimethylphenyl) 4-methylsulfonylbenzoate
CID 2671374
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
1-(4-chlorophenyl)-2-(3,4-dimethylphenoxy)propan-1-one
CID 43412314
(3,4-dimethylphenyl) 4-butylbenzoate
CID 91723742

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 4-chlorobenzoate;methane?
The IUPAC name of (3,4-dimethylphenyl) 4-chlorobenzoate;methane (CID 159732966) is (3,4-dimethylphenyl) 4-chlorobenzoate;methane.
What is the SMILES notation for (3,4-dimethylphenyl) 4-chlorobenzoate;methane?
The canonical SMILES for (3,4-dimethylphenyl) 4-chlorobenzoate;methane is C.Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 4-chlorobenzoate;methane?
The InChIKey is NBLWKNKPQMEBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2.CH4/c1-10-3-8-14(9-11(10)2)18-15(17)12-4-6-13(16)7-5-12;/h3-9H,1-2H3;1H4.
What are the key properties of (3,4-dimethylphenyl) 4-chlorobenzoate;methane?
(3,4-dimethylphenyl) 4-chlorobenzoate;methane has a molecular weight of 276.76 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 4-chlorobenzoate;methane is sourced from PubChem (CID 159732966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).