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

C23H17Br2NO — CID 124652278

IUPAC(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C23H17Br2NO/c1-16-7-9-19(10-8-16)20(14-26)11-18-12-21(24)23(22(25)13-18)27-15-17-5-3-2-4-6-17/h2-13H,15H2,1H3/b20-11+
InChIKeyMBBJYXPSHOUCNQ-RGVLZGJSSA-N
MW483.20 g/mol
LogP7.16
Rot. Bonds5

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

(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 124652278) has the molecular formula C23H17Br2NO and a molecular weight of 483.20 g/mol. Its IUPAC name is (Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID124652278
Molecular FormulaC23H17Br2NO
Molecular Weight483.20 g/mol
Exact Mass480.97
IUPAC Name(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C23H17Br2NO/c1-16-7-9-19(10-8-16)20(14-26)11-18-12-21(24)23(22(25)13-18)27-15-17-5-3-2-4-6-17/h2-13H,15H2,1H3/b20-11+
InChIKeyMBBJYXPSHOUCNQ-RGVLZGJSSA-N
XLogP7.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.20
LogP ≤ 57.16
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)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652279
(Z)-3-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652329
(E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile
CID 126377805
(Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051431
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126061462
2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 124652335
(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375172
3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 21375392
(Z)-3-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652499
(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652289
4-[[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126077717
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 21374957

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile (CID 124652278) is (Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C(C#N)=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1.
What is the InChIKey of (Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is MBBJYXPSHOUCNQ-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H17Br2NO/c1-16-7-9-19(10-8-16)20(14-26)11-18-12-21(24)23(22(25)13-18)27-15-17-5-3-2-4-6-17/h2-13H,15H2,1H3/b20-11+.
What are the key properties of (Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 483.20 g/mol, XLogP of 7.16, 5 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-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 124652278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).