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

C26H16Cl3NO — CID 5105392

IUPAC2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1cc(Cl)c(OCc2ccc3ccccc3c2)c(Cl)c1)c1ccccc1Cl
InChIInChI=1S/C26H16Cl3NO/c27-23-8-4-3-7-22(23)21(15-30)12-18-13-24(28)26(25(29)14-18)31-16-17-9-10-19-5-1-2-6-20(19)11-17/h1-14H,16H2
InChIKeyPOWKOYAGMDYPKE-UHFFFAOYSA-N
MW464.78 g/mol
LogP8.44
Rot. Bonds5

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

2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile (PubChem CID 5105392) has the molecular formula C26H16Cl3NO and a molecular weight of 464.78 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile
PubChem CID5105392
Molecular FormulaC26H16Cl3NO
Molecular Weight464.78 g/mol
Exact Mass463.03
IUPAC Name2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1cc(Cl)c(OCc2ccc3ccccc3c2)c(Cl)c1)c1ccccc1Cl
InChIInChI=1S/C26H16Cl3NO/c27-23-8-4-3-7-22(23)21(15-30)12-18-13-24(28)26(25(29)14-18)31-16-17-9-10-19-5-1-2-6-20(19)11-17/h1-14H,16H2
InChIKeyPOWKOYAGMDYPKE-UHFFFAOYSA-N
XLogP8.44
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 58.44
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

3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4588218
3-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile
CID 4543627
2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 5234257
2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 4261726
(E)-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126221466
3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3448531
2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 5252676
(E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374958
2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 3466103
(E)-3-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126225744
(Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide
CID 126252520
2-(2-chlorophenyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3434327

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile (CID 5105392) is 2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile is N#CC(=Cc1cc(Cl)c(OCc2ccc3ccccc3c2)c(Cl)c1)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile?
The InChIKey is POWKOYAGMDYPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl3NO/c27-23-8-4-3-7-22(23)21(15-30)12-18-13-24(28)26(25(29)14-18)31-16-17-9-10-19-5-1-2-6-20(19)11-17/h1-14H,16H2.
What are the key properties of 2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile?
2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile has a molecular weight of 464.78 g/mol, XLogP of 8.44, 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-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 5105392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).