(2-chlorophenyl) 4-methylbenzoate

C14H11ClO2 — CID 530774

IUPAC(2-chlorophenyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2Cl)cc1
InChIInChI=1S/C14H11ClO2/c1-10-6-8-11(9-7-10)14(16)17-13-5-3-2-4-12(13)15/h2-9H,1H3
InChIKeySHDNIUHQTKMTGG-UHFFFAOYSA-N
MW246.69 g/mol
LogP3.87
Rot. Bonds2

About (2-chlorophenyl) 4-methylbenzoate

(2-chlorophenyl) 4-methylbenzoate (PubChem CID 530774) has the molecular formula C14H11ClO2 and a molecular weight of 246.69 g/mol. Its IUPAC name is (2-chlorophenyl) 4-methylbenzoate.

Molecular Properties

Compound Name(2-chlorophenyl) 4-methylbenzoate
PubChem CID530774
Molecular FormulaC14H11ClO2
Molecular Weight246.69 g/mol
Exact Mass246.04
IUPAC Name(2-chlorophenyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2Cl)cc1
InChIInChI=1S/C14H11ClO2/c1-10-6-8-11(9-7-10)14(16)17-13-5-3-2-4-12(13)15/h2-9H,1H3
InChIKeySHDNIUHQTKMTGG-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 4-methylbenzoate?
The IUPAC name of (2-chlorophenyl) 4-methylbenzoate (CID 530774) is (2-chlorophenyl) 4-methylbenzoate.
What is the SMILES notation for (2-chlorophenyl) 4-methylbenzoate?
The canonical SMILES for (2-chlorophenyl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccccc2Cl)cc1.
What is the InChIKey of (2-chlorophenyl) 4-methylbenzoate?
The InChIKey is SHDNIUHQTKMTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO2/c1-10-6-8-11(9-7-10)14(16)17-13-5-3-2-4-12(13)15/h2-9H,1H3.
What are the key properties of (2-chlorophenyl) 4-methylbenzoate?
(2-chlorophenyl) 4-methylbenzoate has a molecular weight of 246.69 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 4-methylbenzoate is sourced from PubChem (CID 530774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).