(4-chloro-2-methylphenyl) 3-bromobenzoate

C14H10BrClO2 — CID 727614

IUPAC(4-chloro-2-methylphenyl) 3-bromobenzoate
SMILESCc1cc(Cl)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H10BrClO2/c1-9-7-12(16)5-6-13(9)18-14(17)10-3-2-4-11(15)8-10/h2-8H,1H3
InChIKeyOGZJHMOIOSTWSX-UHFFFAOYSA-N
MW325.59 g/mol
LogP4.63
Rot. Bonds2

About (4-chloro-2-methylphenyl) 3-bromobenzoate

(4-chloro-2-methylphenyl) 3-bromobenzoate (PubChem CID 727614) has the molecular formula C14H10BrClO2 and a molecular weight of 325.59 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 3-bromobenzoate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 3-bromobenzoate
PubChem CID727614
Molecular FormulaC14H10BrClO2
Molecular Weight325.59 g/mol
Exact Mass323.96
IUPAC Name(4-chloro-2-methylphenyl) 3-bromobenzoate
SMILESCc1cc(Cl)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H10BrClO2/c1-9-7-12(16)5-6-13(9)18-14(17)10-3-2-4-11(15)8-10/h2-8H,1H3
InChIKeyOGZJHMOIOSTWSX-UHFFFAOYSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.59
LogP ≤ 54.63
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 (4-chloro-2-methylphenyl) 3-bromobenzoate?
The IUPAC name of (4-chloro-2-methylphenyl) 3-bromobenzoate (CID 727614) is (4-chloro-2-methylphenyl) 3-bromobenzoate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 3-bromobenzoate?
The canonical SMILES for (4-chloro-2-methylphenyl) 3-bromobenzoate is Cc1cc(Cl)ccc1OC(=O)c1cccc(Br)c1.
What is the InChIKey of (4-chloro-2-methylphenyl) 3-bromobenzoate?
The InChIKey is OGZJHMOIOSTWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClO2/c1-9-7-12(16)5-6-13(9)18-14(17)10-3-2-4-11(15)8-10/h2-8H,1H3.
What are the key properties of (4-chloro-2-methylphenyl) 3-bromobenzoate?
(4-chloro-2-methylphenyl) 3-bromobenzoate has a molecular weight of 325.59 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 3-bromobenzoate is sourced from PubChem (CID 727614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).