[4-(4-cyanophenyl)phenyl] 3-bromobenzoate

C20H12BrNO2 — CID 4038236

IUPAC[4-(4-cyanophenyl)phenyl] 3-bromobenzoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C20H12BrNO2/c21-18-3-1-2-17(12-18)20(23)24-19-10-8-16(9-11-19)15-6-4-14(13-22)5-7-15/h1-12H
InChIKeyYRNUOECXWHLNNQ-UHFFFAOYSA-N
MW378.23 g/mol
LogP5.21
Rot. Bonds3

About [4-(4-cyanophenyl)phenyl] 3-bromobenzoate

[4-(4-cyanophenyl)phenyl] 3-bromobenzoate (PubChem CID 4038236) has the molecular formula C20H12BrNO2 and a molecular weight of 378.23 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 3-bromobenzoate
PubChem CID4038236
Molecular FormulaC20H12BrNO2
Molecular Weight378.23 g/mol
Exact Mass377.01
IUPAC Name[4-(4-cyanophenyl)phenyl] 3-bromobenzoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C20H12BrNO2/c21-18-3-1-2-17(12-18)20(23)24-19-10-8-16(9-11-19)15-6-4-14(13-22)5-7-15/h1-12H
InChIKeyYRNUOECXWHLNNQ-UHFFFAOYSA-N
XLogP5.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.23
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate
CID 3930528
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
[4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate
CID 3949766
[4-(4-cyanophenyl)phenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4016936
(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010
(4-ethylphenyl) 3-cyanobenzoate
CID 4814388
[4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate
CID 1218977
(4-propoxyphenyl) 3-cyanobenzoate
CID 7747650
bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate
CID 101431049
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 3-bromobenzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 3-bromobenzoate (CID 4038236) is [4-(4-cyanophenyl)phenyl] 3-bromobenzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 3-bromobenzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 3-bromobenzoate is N#Cc1ccc(-c2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 3-bromobenzoate?
The InChIKey is YRNUOECXWHLNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrNO2/c21-18-3-1-2-17(12-18)20(23)24-19-10-8-16(9-11-19)15-6-4-14(13-22)5-7-15/h1-12H.
What are the key properties of [4-(4-cyanophenyl)phenyl] 3-bromobenzoate?
[4-(4-cyanophenyl)phenyl] 3-bromobenzoate has a molecular weight of 378.23 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 3-bromobenzoate is sourced from PubChem (CID 4038236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).