2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile

C26H18Br2N2O2 — CID 118471873

IUPAC2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccc(Br)cc2)c(OC)cc1C=C(C#N)c1ccc(Br)cc1
InChIInChI=1S/C26H18Br2N2O2/c1-31-25-13-20(12-22(16-30)18-5-9-24(28)10-6-18)26(32-2)14-19(25)11-21(15-29)17-3-7-23(27)8-4-17/h3-14H,1-2H3
InChIKeyYCVVDPOMFHIKMB-UHFFFAOYSA-N
MW550.25 g/mol
LogP7.36
Rot. Bonds6

About 2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile

2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile (PubChem CID 118471873) has the molecular formula C26H18Br2N2O2 and a molecular weight of 550.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
PubChem CID118471873
Molecular FormulaC26H18Br2N2O2
Molecular Weight550.25 g/mol
Exact Mass547.97
IUPAC Name2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccc(Br)cc2)c(OC)cc1C=C(C#N)c1ccc(Br)cc1
InChIInChI=1S/C26H18Br2N2O2/c1-31-25-13-20(12-22(16-30)18-5-9-24(28)10-6-18)26(32-2)14-19(25)11-21(15-29)17-3-7-23(27)8-4-17/h3-14H,1-2H3
InChIKeyYCVVDPOMFHIKMB-UHFFFAOYSA-N
XLogP7.36
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.25
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 2992626
2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2941149
2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 2975737
(Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 1248232
3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile
CID 2865718
(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345
(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-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 912086
3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile
CID 69078699
(Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile
CID 101431706

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile?
The IUPAC name of 2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile (CID 118471873) is 2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile is COc1cc(C=C(C#N)c2ccc(Br)cc2)c(OC)cc1C=C(C#N)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile?
The InChIKey is YCVVDPOMFHIKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Br2N2O2/c1-31-25-13-20(12-22(16-30)18-5-9-24(28)10-6-18)26(32-2)14-19(25)11-21(15-29)17-3-7-23(27)8-4-17/h3-14H,1-2H3.
What are the key properties of 2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile?
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile has a molecular weight of 550.25 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 118471873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).