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

C26H16Br2ClNO — CID 4261726

IUPAC2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1cc(Br)c(OCc2cccc3ccccc23)c(Br)c1)c1ccccc1Cl
InChIInChI=1S/C26H16Br2ClNO/c27-23-13-17(12-20(15-30)22-10-3-4-11-25(22)29)14-24(28)26(23)31-16-19-8-5-7-18-6-1-2-9-21(18)19/h1-14H,16H2
InChIKeyBUEPWKCHORCKGE-UHFFFAOYSA-N
MW553.68 g/mol
LogP8.66
Rot. Bonds5

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

2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile (PubChem CID 4261726) has the molecular formula C26H16Br2ClNO and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
PubChem CID4261726
Molecular FormulaC26H16Br2ClNO
Molecular Weight553.68 g/mol
Exact Mass550.93
IUPAC Name2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1cc(Br)c(OCc2cccc3ccccc23)c(Br)c1)c1ccccc1Cl
InChIInChI=1S/C26H16Br2ClNO/c27-23-13-17(12-20(15-30)22-10-3-4-11-25(22)29)14-24(28)26(23)31-16-19-8-5-7-18-6-1-2-9-21(18)19/h1-14H,16H2
InChIKeyBUEPWKCHORCKGE-UHFFFAOYSA-N
XLogP8.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]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-chlorophenyl)prop-2-enenitrile
CID 3992222
3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4588218
(E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374958
4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile
CID 126372283
2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 5105392
(E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398869
2-(2-chlorophenyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3434327
2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 4057868
(E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376761
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126376917
2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 5234257
3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 4276281

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile (CID 4261726) is 2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile is N#CC(=Cc1cc(Br)c(OCc2cccc3ccccc23)c(Br)c1)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?
The InChIKey is BUEPWKCHORCKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Br2ClNO/c27-23-13-17(12-20(15-30)22-10-3-4-11-25(22)29)14-24(28)26(23)31-16-19-8-5-7-18-6-1-2-9-21(18)19/h1-14H,16H2.
What are the key properties of 2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?
2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile has a molecular weight of 553.68 g/mol, XLogP of 8.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 4261726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).