3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile

C26H17BrClNO — CID 3913503

IUPAC3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1)c1ccc2ccccc2c1
InChIInChI=1S/C26H17BrClNO/c27-25-14-19(7-12-26(25)30-17-18-5-10-24(28)11-6-18)13-23(16-29)22-9-8-20-3-1-2-4-21(20)15-22/h1-15H,17H2
InChIKeyRAGOQNKQIRUTAY-UHFFFAOYSA-N
MW474.79 g/mol
LogP7.90
Rot. Bonds5

About 3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile

3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile (PubChem CID 3913503) has the molecular formula C26H17BrClNO and a molecular weight of 474.79 g/mol. Its IUPAC name is 3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile
PubChem CID3913503
Molecular FormulaC26H17BrClNO
Molecular Weight474.79 g/mol
Exact Mass473.02
IUPAC Name3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1)c1ccc2ccccc2c1
InChIInChI=1S/C26H17BrClNO/c27-25-14-19(7-12-26(25)30-17-18-5-10-24(28)11-6-18)13-23(16-29)22-9-8-20-3-1-2-4-21(20)15-22/h1-15H,17H2
InChIKeyRAGOQNKQIRUTAY-UHFFFAOYSA-N
XLogP7.90
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.79
LogP ≤ 57.90
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'}

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Related Compounds

(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 126365400
3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4563145
3-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile
CID 4543627
(E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366319
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374888
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652318
2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5133631
(E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375094
4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid
CID 126077959
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396639
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 2203321
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate
CID 2203320

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile?
The IUPAC name of 3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile (CID 3913503) is 3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile?
The canonical SMILES for 3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile is N#CC(=Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1)c1ccc2ccccc2c1.
What is the InChIKey of 3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile?
The InChIKey is RAGOQNKQIRUTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrClNO/c27-25-14-19(7-12-26(25)30-17-18-5-10-24(28)11-6-18)13-23(16-29)22-9-8-20-3-1-2-4-21(20)15-22/h1-15H,17H2.
What are the key properties of 3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile?
3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile has a molecular weight of 474.79 g/mol, XLogP of 7.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile is sourced from PubChem (CID 3913503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).