2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile

C17H14BrNO2 — CID 2992626

IUPAC2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C17H14BrNO2/c1-20-16-8-5-13(17(10-16)21-2)9-14(11-19)12-3-6-15(18)7-4-12/h3-10H,1-2H3
InChIKeyIADQHHSMQDMFCF-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.53
Rot. Bonds4

About 2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile

2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 2992626) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
PubChem CID2992626
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C17H14BrNO2/c1-20-16-8-5-13(17(10-16)21-2)9-14(11-19)12-3-6-15(18)7-4-12/h3-10H,1-2H3
InChIKeyIADQHHSMQDMFCF-UHFFFAOYSA-N
XLogP4.53
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.53
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

(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 2975737
(E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374798
2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2941149
(Z)-2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2271361
(E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile
CID 134867709
2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2889535
(Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 1248232
4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
CID 22299248
3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile
CID 2865718
3-(4-hydrazinyl-2-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 71438096

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile (CID 2992626) is 2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(C=C(C#N)c2ccc(Br)cc2)c(OC)c1.
What is the InChIKey of 2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is IADQHHSMQDMFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-20-16-8-5-13(17(10-16)21-2)9-14(11-19)12-3-6-15(18)7-4-12/h3-10H,1-2H3.
What are the key properties of 2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile?
2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 344.21 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2992626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).