(5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate

C16H12BrNO3 — CID 9201843

IUPAC(5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate
SMILESCOc1ccc(Br)cc1COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H12BrNO3/c1-20-15-7-6-14(17)8-13(15)10-21-16(19)12-4-2-11(9-18)3-5-12/h2-8H,10H2,1H3
InChIKeyFZFKARXAHMBSMY-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.69
Rot. Bonds4

About (5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate

(5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate (PubChem CID 9201843) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate
PubChem CID9201843
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name(5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate
SMILESCOc1ccc(Br)cc1COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H12BrNO3/c1-20-15-7-6-14(17)8-13(15)10-21-16(19)12-4-2-11(9-18)3-5-12/h2-8H,10H2,1H3
InChIKeyFZFKARXAHMBSMY-UHFFFAOYSA-N
XLogP3.69
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 8510311
(5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate
CID 9201420
(4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate
CID 8875657
methyl 4-[(5-bromo-2-methoxyphenyl)methoxy]benzoate
CID 9019523
(5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate
CID 7454549
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 2592323
(5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate
CID 91742074
3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 107283826
(5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate
CID 63450456
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7983612
N-[(5-bromo-2-methoxyphenyl)methyl]-1-cyanoformamide
CID 115172151
(2-methoxy-5-methylphenyl)methyl 4-aminobenzoate
CID 60730788

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate?
The IUPAC name of (5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate (CID 9201843) is (5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate?
The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate is COc1ccc(Br)cc1COC(=O)c1ccc(C#N)cc1.
What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate?
The InChIKey is FZFKARXAHMBSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c1-20-15-7-6-14(17)8-13(15)10-21-16(19)12-4-2-11(9-18)3-5-12/h2-8H,10H2,1H3.
What are the key properties of (5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate?
(5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate has a molecular weight of 346.18 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate is sourced from PubChem (CID 9201843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).