(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile

C23H16BrCl2NO — CID 124652318

IUPAC(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1
InChIInChI=1S/C23H16BrCl2NO/c1-15-2-5-17(6-3-15)19(13-27)10-16-4-9-23(21(24)11-16)28-14-18-7-8-20(25)12-22(18)26/h2-12H,14H2,1H3/b19-10+
InChIKeyGPTJMAHXZRBQBJ-VXLYETTFSA-N
MW473.20 g/mol
LogP7.71
Rot. Bonds5

About (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile

(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 124652318) has the molecular formula C23H16BrCl2NO and a molecular weight of 473.20 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID124652318
Molecular FormulaC23H16BrCl2NO
Molecular Weight473.20 g/mol
Exact Mass470.98
IUPAC Name(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1
InChIInChI=1S/C23H16BrCl2NO/c1-15-2-5-17(6-3-15)19(13-27)10-16-4-9-23(21(24)11-16)28-14-18-7-8-20(25)12-22(18)26/h2-12H,14H2,1H3/b19-10+
InChIKeyGPTJMAHXZRBQBJ-VXLYETTFSA-N
XLogP7.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.20
LogP ≤ 57.71
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

(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374888
2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 21374741
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 126365400
2-[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 21374902
3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 23903973
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 98098576
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398458
3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3913503
4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 3533028
(E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366319
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126376917
4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 3555032

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile (CID 124652318) is (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C(C#N)=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1.
What is the InChIKey of (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is GPTJMAHXZRBQBJ-VXLYETTFSA-N. The full InChI is InChI=1S/C23H16BrCl2NO/c1-15-2-5-17(6-3-15)19(13-27)10-16-4-9-23(21(24)11-16)28-14-18-7-8-20(25)12-22(18)26/h2-12H,14H2,1H3/b19-10+.
What are the key properties of (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 473.20 g/mol, XLogP of 7.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 124652318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).