3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile

C16H14ClNO3 — CID 61389153

IUPAC3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
SMILESCOc1ccc(COc2ccc(C#N)cc2Cl)cc1OC
InChIInChI=1S/C16H14ClNO3/c1-19-15-6-4-12(8-16(15)20-2)10-21-14-5-3-11(9-18)7-13(14)17/h3-8H,10H2,1-2H3
InChIKeyFNGQDAJBAJHUJF-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.81
Rot. Bonds5

About 3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile

3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile (PubChem CID 61389153) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
PubChem CID61389153
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
SMILESCOc1ccc(COc2ccc(C#N)cc2Cl)cc1OC
InChIInChI=1S/C16H14ClNO3/c1-19-15-6-4-12(8-16(15)20-2)10-21-14-5-3-11(9-18)7-13(14)17/h3-8H,10H2,1-2H3
InChIKeyFNGQDAJBAJHUJF-UHFFFAOYSA-N
XLogP3.81
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile 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

3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile
CID 8977323
4-[(4-chlorophenyl)methoxy]-3-methoxybenzonitrile
CID 2240004
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-[(2-chlorophenoxy)methyl]-1,2-dimethoxybenzene
CID 64763618
4-[(2-chloro-4-cyanophenoxy)methyl]pyridine-2-carbonitrile
CID 63882145
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 106792266
2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile
CID 106788537
5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 65338380
3-chloro-4-[[2-chloro-4-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 102663666
3-[(3-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760137
3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
CID 7893328
3-chloro-4-[(6-methoxy-2-pyridinyl)methoxy]benzonitrile
CID 63985087

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile (CID 61389153) is 3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile is COc1ccc(COc2ccc(C#N)cc2Cl)cc1OC.
What is the InChIKey of 3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile?
The InChIKey is FNGQDAJBAJHUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-19-15-6-4-12(8-16(15)20-2)10-21-14-5-3-11(9-18)7-13(14)17/h3-8H,10H2,1-2H3.
What are the key properties of 3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile?
3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile has a molecular weight of 303.75 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile is sourced from PubChem (CID 61389153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).