2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile

C16H11BrClNO — CID 2889535

IUPAC2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C16H11BrClNO/c1-20-16-7-2-11(9-15(16)18)8-13(10-19)12-3-5-14(17)6-4-12/h2-9H,1H3
InChIKeySVYKTEGGWIBHBH-UHFFFAOYSA-N
MW348.63 g/mol
LogP5.18
Rot. Bonds3

About 2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile

2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile (PubChem CID 2889535) has the molecular formula C16H11BrClNO and a molecular weight of 348.63 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
PubChem CID2889535
Molecular FormulaC16H11BrClNO
Molecular Weight348.63 g/mol
Exact Mass346.97
IUPAC Name2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C16H11BrClNO/c1-20-16-7-2-11(9-15(16)18)8-13(10-19)12-3-5-14(17)6-4-12/h2-9H,1H3
InChIKeySVYKTEGGWIBHBH-UHFFFAOYSA-N
XLogP5.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.63
LogP ≤ 55.18
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

(Z)-2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2271361
(E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394825
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
(Z)-2-(4-chlorophenyl)-3-(3-chloro-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 2202448
2-[4-[1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 4089006
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 126365400
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 870519
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374799
2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 2992626
(E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 39149114

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile (CID 2889535) is 2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile is COc1ccc(C=C(C#N)c2ccc(Br)cc2)cc1Cl.
What is the InChIKey of 2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is SVYKTEGGWIBHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO/c1-20-16-7-2-11(9-15(16)18)8-13(10-19)12-3-5-14(17)6-4-12/h2-9H,1H3.
What are the key properties of 2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile?
2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 348.63 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2889535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).