methyl 4-(4-bromo-2-cyanophenoxy)benzoate

C15H10BrNO3 — CID 114895239

IUPACmethyl 4-(4-bromo-2-cyanophenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(Br)cc2C#N)cc1
InChIInChI=1S/C15H10BrNO3/c1-19-15(18)10-2-5-13(6-3-10)20-14-7-4-12(16)8-11(14)9-17/h2-8H,1H3
InChIKeyGCZLATRJPOOLFU-UHFFFAOYSA-N
MW332.15 g/mol
LogP3.90
Rot. Bonds3

About methyl 4-(4-bromo-2-cyanophenoxy)benzoate

methyl 4-(4-bromo-2-cyanophenoxy)benzoate (PubChem CID 114895239) has the molecular formula C15H10BrNO3 and a molecular weight of 332.15 g/mol. Its IUPAC name is methyl 4-(4-bromo-2-cyanophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-2-cyanophenoxy)benzoate
PubChem CID114895239
Molecular FormulaC15H10BrNO3
Molecular Weight332.15 g/mol
Exact Mass330.98
IUPAC Namemethyl 4-(4-bromo-2-cyanophenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(Br)cc2C#N)cc1
InChIInChI=1S/C15H10BrNO3/c1-19-15(18)10-2-5-13(6-3-10)20-14-7-4-12(16)8-11(14)9-17/h2-8H,1H3
InChIKeyGCZLATRJPOOLFU-UHFFFAOYSA-N
XLogP3.90
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4-bromo-2-cyanophenoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate
CID 44542692
methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate
CID 167528549
5-bromo-2-(2-bromo-4-methoxyphenoxy)benzonitrile
CID 114891095
methyl 4-(2,3-dicyanophenoxy)benzoate
CID 902671
5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
CID 114891091
5-bromo-2-(3,5-difluorophenoxy)benzonitrile
CID 114891054
methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate
CID 161428030
5-bromo-2-(3,5-dichlorophenoxy)benzonitrile
CID 114891024
4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid
CID 114895237
2-(4-bromophenoxy)-5-formylbenzonitrile
CID 114063339
methyl 3-bromo-4-(4-chlorophenoxy)benzoate
CID 66666627
4-bromo-2-(4-methoxybenzoyl)benzonitrile
CID 121004784

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-2-cyanophenoxy)benzoate?
The IUPAC name of methyl 4-(4-bromo-2-cyanophenoxy)benzoate (CID 114895239) is methyl 4-(4-bromo-2-cyanophenoxy)benzoate.
What is the SMILES notation for methyl 4-(4-bromo-2-cyanophenoxy)benzoate?
The canonical SMILES for methyl 4-(4-bromo-2-cyanophenoxy)benzoate is COC(=O)c1ccc(Oc2ccc(Br)cc2C#N)cc1.
What is the InChIKey of methyl 4-(4-bromo-2-cyanophenoxy)benzoate?
The InChIKey is GCZLATRJPOOLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO3/c1-19-15(18)10-2-5-13(6-3-10)20-14-7-4-12(16)8-11(14)9-17/h2-8H,1H3.
What are the key properties of methyl 4-(4-bromo-2-cyanophenoxy)benzoate?
methyl 4-(4-bromo-2-cyanophenoxy)benzoate has a molecular weight of 332.15 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-2-cyanophenoxy)benzoate is sourced from PubChem (CID 114895239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).