4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile

C16H14BrNO2 — CID 106788648

IUPAC4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile
SMILESCOc1cc(COCc2ccc(Br)cc2)ccc1C#N
InChIInChI=1S/C16H14BrNO2/c1-19-16-8-13(2-5-14(16)9-18)11-20-10-12-3-6-15(17)7-4-12/h2-8H,10-11H2,1H3
InChIKeyZROSXNVFOVYPHE-UHFFFAOYSA-N
MW332.20 g/mol
LogP4.05
Rot. Bonds5

About 4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile

4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile (PubChem CID 106788648) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile
PubChem CID106788648
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile
SMILESCOc1cc(COCc2ccc(Br)cc2)ccc1C#N
InChIInChI=1S/C16H14BrNO2/c1-19-16-8-13(2-5-14(16)9-18)11-20-10-12-3-6-15(17)7-4-12/h2-8H,10-11H2,1H3
InChIKeyZROSXNVFOVYPHE-UHFFFAOYSA-N
XLogP4.05
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile 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

2-methoxy-4-(phenylmethoxymethyl)benzonitrile
CID 106788482
4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 107283816
2-methoxy-5-(phenylmethoxymethyl)benzonitrile
CID 65343797
5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 80698460
2-methoxy-4-(octoxymethyl)benzonitrile
CID 106788564
4-bromo-2-[(4-bromophenyl)methoxy]benzonitrile
CID 114902529
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
4-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788655
4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788489
4-(butan-2-yloxymethyl)-2-methoxybenzonitrile
CID 106788590
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile
CID 106788537

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile (CID 106788648) is 4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile is COc1cc(COCc2ccc(Br)cc2)ccc1C#N.
What is the InChIKey of 4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile?
The InChIKey is ZROSXNVFOVYPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-19-16-8-13(2-5-14(16)9-18)11-20-10-12-3-6-15(17)7-4-12/h2-8H,10-11H2,1H3.
What are the key properties of 4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile?
4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile has a molecular weight of 332.20 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106788648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).