4-(3-chlorophenyl)benzoate

C13H8ClO2- — CID 7021697

IUPAC4-(3-chlorophenyl)benzoate
SMILESO=C([O-])c1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C13H9ClO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,(H,15,16)/p-1
InChIKeySJIVTXJWSYIMDG-UHFFFAOYSA-M
MW231.66 g/mol
LogP2.37
Rot. Bonds2

About 4-(3-chlorophenyl)benzoate

4-(3-chlorophenyl)benzoate (PubChem CID 7021697) has the molecular formula C13H8ClO2- and a molecular weight of 231.66 g/mol. Its IUPAC name is 4-(3-chlorophenyl)benzoate.

Molecular Properties

Compound Name4-(3-chlorophenyl)benzoate
PubChem CID7021697
Molecular FormulaC13H8ClO2-
Molecular Weight231.66 g/mol
Exact Mass231.02
IUPAC Name4-(3-chlorophenyl)benzoate
SMILESO=C([O-])c1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C13H9ClO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,(H,15,16)/p-1
InChIKeySJIVTXJWSYIMDG-UHFFFAOYSA-M
XLogP2.37
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(4-chlorophenyl)methanone;1-chloro-3-(3-chlorophenyl)benzene
CID 70610303
4-(3-carbamoylphenyl)benzoate
CID 86307207
4-(3-chlorophenyl)-2-fluorobenzoate
CID 86307091
2-[3-(3-chlorophenyl)phenyl]acetate
CID 7022503
4-[4-(3-chlorophenyl)phenyl]-4-oxobutanamide
CID 172686182
4-(3-acetamidophenyl)benzoate
CID 86306420
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237
1-[3-(3-chlorophenyl)phenyl]ethanone
CID 4304570
1-but-1-en-2-yl-4-(3-chlorophenyl)benzene
CID 167132260
2-amino-2-[4-(3-chlorophenyl)phenyl]acetic acid
CID 77129538
2-[4-(3-chlorophenyl)phenyl]-2-methylpropanoic acid
CID 10236331
4-(3-chlorophenyl)benzene-1,2-diamine
CID 13007821

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)benzoate?
The IUPAC name of 4-(3-chlorophenyl)benzoate (CID 7021697) is 4-(3-chlorophenyl)benzoate.
What is the SMILES notation for 4-(3-chlorophenyl)benzoate?
The canonical SMILES for 4-(3-chlorophenyl)benzoate is O=C([O-])c1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-(3-chlorophenyl)benzoate?
The InChIKey is SJIVTXJWSYIMDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9ClO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,(H,15,16)/p-1.
What are the key properties of 4-(3-chlorophenyl)benzoate?
4-(3-chlorophenyl)benzoate has a molecular weight of 231.66 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)benzoate is sourced from PubChem (CID 7021697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).