(4-phenylphenyl) 3-chlorobenzoate

C19H13ClO2 — CID 7313882

IUPAC(4-phenylphenyl) 3-chlorobenzoate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C19H13ClO2/c20-17-8-4-7-16(13-17)19(21)22-18-11-9-15(10-12-18)14-5-2-1-3-6-14/h1-13H
InChIKeyQQBSMNFYRJCFQU-UHFFFAOYSA-N
MW308.76 g/mol
LogP5.23
Rot. Bonds3

About (4-phenylphenyl) 3-chlorobenzoate

(4-phenylphenyl) 3-chlorobenzoate (PubChem CID 7313882) has the molecular formula C19H13ClO2 and a molecular weight of 308.76 g/mol. Its IUPAC name is (4-phenylphenyl) 3-chlorobenzoate.

Molecular Properties

Compound Name(4-phenylphenyl) 3-chlorobenzoate
PubChem CID7313882
Molecular FormulaC19H13ClO2
Molecular Weight308.76 g/mol
Exact Mass308.06
IUPAC Name(4-phenylphenyl) 3-chlorobenzoate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C19H13ClO2/c20-17-8-4-7-16(13-17)19(21)22-18-11-9-15(10-12-18)14-5-2-1-3-6-14/h1-13H
InChIKeyQQBSMNFYRJCFQU-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.76
LogP ≤ 55.23
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

(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
(4-ethylphenyl) 3-chlorobenzoate
CID 7314075
benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate
CID 17151501
(2-hydroxyphenyl) 3-chlorobenzoate
CID 4525221
3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid
CID 2818675
dibenzofuran-2-yl 3-chlorobenzoate
CID 3985789
chloro 3-chlorobenzenecarboperoxoate
CID 87849518
propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
CID 17162400
[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 17132309
methyl 3-chlorobenzenecarboperoxoate
CID 118256511

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 3-chlorobenzoate?
The IUPAC name of (4-phenylphenyl) 3-chlorobenzoate (CID 7313882) is (4-phenylphenyl) 3-chlorobenzoate.
What is the SMILES notation for (4-phenylphenyl) 3-chlorobenzoate?
The canonical SMILES for (4-phenylphenyl) 3-chlorobenzoate is O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc(Cl)c1.
What is the InChIKey of (4-phenylphenyl) 3-chlorobenzoate?
The InChIKey is QQBSMNFYRJCFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO2/c20-17-8-4-7-16(13-17)19(21)22-18-11-9-15(10-12-18)14-5-2-1-3-6-14/h1-13H.
What are the key properties of (4-phenylphenyl) 3-chlorobenzoate?
(4-phenylphenyl) 3-chlorobenzoate has a molecular weight of 308.76 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 3-chlorobenzoate is sourced from PubChem (CID 7313882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).