(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile

C17H13Br2NO — CID 124652289

IUPAC(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCOc1c(Br)cc(/C=C(\C#N)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C17H13Br2NO/c1-11-3-5-13(6-4-11)14(10-20)7-12-8-15(18)17(21-2)16(19)9-12/h3-9H,1-2H3/b14-7+
InChIKeyVPCRXBCBIGGWGC-VGOFMYFVSA-N
MW407.11 g/mol
LogP5.59
Rot. Bonds3

About (Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile

(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 124652289) has the molecular formula C17H13Br2NO and a molecular weight of 407.11 g/mol. Its IUPAC name is (Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID124652289
Molecular FormulaC17H13Br2NO
Molecular Weight407.11 g/mol
Exact Mass404.94
IUPAC Name(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCOc1c(Br)cc(/C=C(\C#N)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C17H13Br2NO/c1-11-3-5-13(6-4-11)14(10-20)7-12-8-15(18)17(21-2)16(19)9-12/h3-9H,1-2H3/b14-7+
InChIKeyVPCRXBCBIGGWGC-VGOFMYFVSA-N
XLogP5.59
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.11
LogP ≤ 55.59
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-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 716077
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652283
(Z)-3-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652329
2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 124652335
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652278
(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652279
(E)-3-(3-bromo-5-chloro-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1291788
[2-bromo-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 3695029
(Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051431
3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 21375392
4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile
CID 126373068
(E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 7129663

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile (CID 124652289) is (Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile is COc1c(Br)cc(/C=C(\C#N)c2ccc(C)cc2)cc1Br.
What is the InChIKey of (Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is VPCRXBCBIGGWGC-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H13Br2NO/c1-11-3-5-13(6-4-11)14(10-20)7-12-8-15(18)17(21-2)16(19)9-12/h3-9H,1-2H3/b14-7+.
What are the key properties of (Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 407.11 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 124652289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).