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

C22H15BrClNO — CID 3448531

IUPAC3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(OCc2ccc(Br)cc2)cc1)c1ccccc1Cl
InChIInChI=1S/C22H15BrClNO/c23-19-9-5-17(6-10-19)15-26-20-11-7-16(8-12-20)13-18(14-25)21-3-1-2-4-22(21)24/h1-13H,15H2
InChIKeyOORDRZJEINXFNN-UHFFFAOYSA-N
MW424.73 g/mol
LogP6.75
Rot. Bonds5

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

3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile (PubChem CID 3448531) has the molecular formula C22H15BrClNO and a molecular weight of 424.73 g/mol. Its IUPAC name is 3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
PubChem CID3448531
Molecular FormulaC22H15BrClNO
Molecular Weight424.73 g/mol
Exact Mass423.00
IUPAC Name3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(OCc2ccc(Br)cc2)cc1)c1ccccc1Cl
InChIInChI=1S/C22H15BrClNO/c23-19-9-5-17(6-10-19)15-26-20-11-7-16(8-12-20)13-18(14-25)21-3-1-2-4-22(21)24/h1-13H,15H2
InChIKeyOORDRZJEINXFNN-UHFFFAOYSA-N
XLogP6.75
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.73
LogP ≤ 56.75
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-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3434327
2-(2-chlorophenyl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5156155
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126373754
3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4563145
2-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 696764
2-(benzenesulfonyl)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5070643
2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 5105392
2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5133631
2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 5234257
(E)-2-(4-chlorophenyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126365201
(E)-2-(4-chlorophenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 126361290
3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4588218

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile (CID 3448531) is 3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(OCc2ccc(Br)cc2)cc1)c1ccccc1Cl.
What is the InChIKey of 3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The InChIKey is OORDRZJEINXFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClNO/c23-19-9-5-17(6-10-19)15-26-20-11-7-16(8-12-20)13-18(14-25)21-3-1-2-4-22(21)24/h1-13H,15H2.
What are the key properties of 3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile has a molecular weight of 424.73 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3448531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).