3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile

C27H19BrClNO2 — CID 3992222

IUPAC3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccccc2Cl)c(Br)cc1OCc1cccc2ccccc12
InChIInChI=1S/C27H19BrClNO2/c1-31-26-14-20(13-21(16-30)23-11-4-5-12-25(23)29)24(28)15-27(26)32-17-19-9-6-8-18-7-2-3-10-22(18)19/h2-15H,17H2,1H3
InChIKeyGNLDJKMRBZOSSK-UHFFFAOYSA-N
MW504.81 g/mol
LogP7.91
Rot. Bonds6

About 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile

3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile (PubChem CID 3992222) has the molecular formula C27H19BrClNO2 and a molecular weight of 504.81 g/mol. Its IUPAC name is 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
PubChem CID3992222
Molecular FormulaC27H19BrClNO2
Molecular Weight504.81 g/mol
Exact Mass503.03
IUPAC Name3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccccc2Cl)c(Br)cc1OCc1cccc2ccccc12
InChIInChI=1S/C27H19BrClNO2/c1-31-26-14-20(13-21(16-30)23-11-4-5-12-25(23)29)24(28)15-27(26)32-17-19-9-6-8-18-7-2-3-10-22(18)19/h2-15H,17H2,1H3
InChIKeyGNLDJKMRBZOSSK-UHFFFAOYSA-N
XLogP7.91
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.81
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)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-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3481131
3-[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3577213
3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4244133
2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 4261726
3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3567615
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396075
N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 3819567
(Z)-3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126092025
(E)-2-(2-fluorophenyl)-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 124548966
3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
CID 3990378
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375076
2-(2-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3882737

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile (CID 3992222) is 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2ccccc2Cl)c(Br)cc1OCc1cccc2ccccc12.
What is the InChIKey of 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The InChIKey is GNLDJKMRBZOSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrClNO2/c1-31-26-14-20(13-21(16-30)23-11-4-5-12-25(23)29)24(28)15-27(26)32-17-19-9-6-8-18-7-2-3-10-22(18)19/h2-15H,17H2,1H3.
What are the key properties of 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile has a molecular weight of 504.81 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3992222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).