3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile

C17H13BrClNO2 — CID 3990378

IUPAC3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=CC#N)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C17H13BrClNO2/c1-21-16-9-12(6-4-8-20)14(18)10-17(16)22-11-13-5-2-3-7-15(13)19/h2-7,9-10H,11H2,1H3
InChIKeyVORJLFPEVRKZMS-UHFFFAOYSA-N
MW378.65 g/mol
LogP5.23
Rot. Bonds5

About 3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile

3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile (PubChem CID 3990378) has the molecular formula C17H13BrClNO2 and a molecular weight of 378.65 g/mol. Its IUPAC name is 3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
PubChem CID3990378
Molecular FormulaC17H13BrClNO2
Molecular Weight378.65 g/mol
Exact Mass376.98
IUPAC Name3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=CC#N)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C17H13BrClNO2/c1-21-16-9-12(6-4-8-20)14(18)10-17(16)22-11-13-5-2-3-7-15(13)19/h2-7,9-10H,11H2,1H3
InChIKeyVORJLFPEVRKZMS-UHFFFAOYSA-N
XLogP5.23
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.65
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile 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-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
CID 3953262
3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4661928
N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 3819567
3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3992222
(4Z)-4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-methyl-1,3-oxazol-5-one
CID 19655751
(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126179400
(5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821300
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66544818
1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3554168
(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126197258
3-[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3577213
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534455

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of 3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile (CID 3990378) is 3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for 3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile is COc1cc(C=CC#N)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of 3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?
The InChIKey is VORJLFPEVRKZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO2/c1-21-16-9-12(6-4-8-20)14(18)10-17(16)22-11-13-5-2-3-7-15(13)19/h2-7,9-10H,11H2,1H3.
What are the key properties of 3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?
3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile has a molecular weight of 378.65 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 3990378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).