2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

C23H17Cl2NO2 — CID 5133631

IUPAC2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccccc2Cl)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2NO2/c1-27-23-13-17(12-18(14-26)20-4-2-3-5-21(20)25)8-11-22(23)28-15-16-6-9-19(24)10-7-16/h2-13H,15H2,1H3
InChIKeyINDIQFSBHUGHRK-UHFFFAOYSA-N
MW410.30 g/mol
LogP6.65
Rot. Bonds6

About 2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (PubChem CID 5133631) has the molecular formula C23H17Cl2NO2 and a molecular weight of 410.30 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
PubChem CID5133631
Molecular FormulaC23H17Cl2NO2
Molecular Weight410.30 g/mol
Exact Mass409.06
IUPAC Name2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccccc2Cl)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2NO2/c1-27-23-13-17(12-18(14-26)20-4-2-3-5-21(20)25)8-11-22(23)28-15-16-6-9-19(24)10-7-16/h2-13H,15H2,1H3
InChIKeyINDIQFSBHUGHRK-UHFFFAOYSA-N
XLogP6.65
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 56.65
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'}

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Related Compounds

2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 3466103
(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 124549676
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5286531
3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4563145
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 21381862
3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 3366719
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375801
(E)-2-(2-fluorophenyl)-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 124548966
2-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 696764
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 124548617
3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile
CID 4304437

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (CID 5133631) is 2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is COc1cc(C=C(C#N)c2ccccc2Cl)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The InChIKey is INDIQFSBHUGHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2NO2/c1-27-23-13-17(12-18(14-26)20-4-2-3-5-21(20)25)8-11-22(23)28-15-16-6-9-19(24)10-7-16/h2-13H,15H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile has a molecular weight of 410.30 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 5133631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).