3-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile

C26H15Cl4NO — CID 4543627

IUPAC3-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1)c1ccc2ccccc2c1
InChIInChI=1S/C26H15Cl4NO/c27-22-8-5-16(10-23(22)28)15-32-26-24(29)11-17(12-25(26)30)9-21(14-31)20-7-6-18-3-1-2-4-19(18)13-20/h1-13H,15H2
InChIKeyWKTWRNUAYYRJSE-UHFFFAOYSA-N
MW499.22 g/mol
LogP9.10
Rot. Bonds5

About 3-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile

3-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile (PubChem CID 4543627) has the molecular formula C26H15Cl4NO and a molecular weight of 499.22 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile
PubChem CID4543627
Molecular FormulaC26H15Cl4NO
Molecular Weight499.22 g/mol
Exact Mass496.99
IUPAC Name3-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1)c1ccc2ccccc2c1
InChIInChI=1S/C26H15Cl4NO/c27-22-8-5-16(10-23(22)28)15-32-26-24(29)11-17(12-25(26)30)9-21(14-31)20-7-6-18-3-1-2-4-19(18)13-20/h1-13H,15H2
InChIKeyWKTWRNUAYYRJSE-UHFFFAOYSA-N
XLogP9.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.22
LogP ≤ 59.10
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

2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 5105392
(E)-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126221466
3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3913503
(E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374958
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126397910
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 21374957
(E)-3-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126225744
4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid
CID 126072730
3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4588218
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375026
(Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051790
4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 2984062

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile?
The IUPAC name of 3-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile (CID 4543627) is 3-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile?
The canonical SMILES for 3-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile is N#CC(=Cc1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1)c1ccc2ccccc2c1.
What is the InChIKey of 3-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile?
The InChIKey is WKTWRNUAYYRJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Cl4NO/c27-22-8-5-16(10-23(22)28)15-32-26-24(29)11-17(12-25(26)30)9-21(14-31)20-7-6-18-3-1-2-4-19(18)13-20/h1-13H,15H2.
What are the key properties of 3-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile?
3-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile has a molecular weight of 499.22 g/mol, XLogP of 9.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile is sourced from PubChem (CID 4543627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).