3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile

C23H16BrCl2NO2 — CID 3834869

IUPAC3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccc(Cl)cc2)c(Br)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H16BrCl2NO2/c1-28-22-11-17(10-18(13-27)16-4-8-20(26)9-5-16)21(24)12-23(22)29-14-15-2-6-19(25)7-3-15/h2-12H,14H2,1H3
InChIKeyNXVDXIVSUFWBGF-UHFFFAOYSA-N
MW489.20 g/mol
LogP7.41
Rot. Bonds6

About 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile

3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 3834869) has the molecular formula C23H16BrCl2NO2 and a molecular weight of 489.20 g/mol. Its IUPAC name is 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile
PubChem CID3834869
Molecular FormulaC23H16BrCl2NO2
Molecular Weight489.20 g/mol
Exact Mass486.97
IUPAC Name3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccc(Cl)cc2)c(Br)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H16BrCl2NO2/c1-28-22-11-17(10-18(13-27)16-4-8-20(26)9-5-16)21(24)12-23(22)29-14-15-2-6-19(25)7-3-15/h2-12H,14H2,1H3
InChIKeyNXVDXIVSUFWBGF-UHFFFAOYSA-N
XLogP7.41
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.20
LogP ≤ 57.41
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

(E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2202763
(Z)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2202762
3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4645518
3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile
CID 2865718
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375076
3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3910692
(Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 92980434
(Z)-3-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 2222184
(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2201379
3-[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3577213
(E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126208822
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 126365400

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile (CID 3834869) is 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2ccc(Cl)cc2)c(Br)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is NXVDXIVSUFWBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrCl2NO2/c1-28-22-11-17(10-18(13-27)16-4-8-20(26)9-5-16)21(24)12-23(22)29-14-15-2-6-19(25)7-3-15/h2-12H,14H2,1H3.
What are the key properties of 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile?
3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 489.20 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3834869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).