2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile

C16H14BrNO3 — CID 20992087

IUPAC2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(OCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C16H14BrNO3/c1-19-15-5-2-12(11-18)16(10-15)21-9-8-20-14-6-3-13(17)4-7-14/h2-7,10H,8-9H2,1H3
InChIKeyTZLQRTNDWGDPDY-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.79
Rot. Bonds6

About 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile

2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile (PubChem CID 20992087) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile
PubChem CID20992087
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(OCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C16H14BrNO3/c1-19-15-5-2-12(11-18)16(10-15)21-9-8-20-14-6-3-13(17)4-7-14/h2-7,10H,8-9H2,1H3
InChIKeyTZLQRTNDWGDPDY-UHFFFAOYSA-N
XLogP3.79
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(4-bromophenoxy)ethoxy]-4-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

4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile
CID 106447586
4-bromo-2-(2-phenoxyethoxy)benzonitrile
CID 114902339
2-[2-(dimethylamino)ethoxy]-4-methoxybenzonitrile
CID 22996186
4-methoxy-2-(2-phenylethoxy)benzonitrile
CID 20986806
4-methoxy-2-(3-phenylpropoxy)benzonitrile
CID 22685905
2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20991426
methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate
CID 7705076
4-methoxy-2-(2-thiophen-2-ylethoxy)benzonitrile
CID 81306221
2-[(E)-but-2-enoxy]-4-methoxybenzonitrile
CID 81306477
4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile
CID 114902335
2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile
CID 22685564
5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile
CID 20986331

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile?
The IUPAC name of 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile (CID 20992087) is 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile is COc1ccc(C#N)c(OCCOc2ccc(Br)cc2)c1.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile?
The InChIKey is TZLQRTNDWGDPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-19-15-5-2-12(11-18)16(10-15)21-9-8-20-14-6-3-13(17)4-7-14/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile?
2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile has a molecular weight of 348.20 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile is sourced from PubChem (CID 20992087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).