(E)-2-(4-bromophenyl)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile

C23H14Br3Cl2NO2 — CID 126002366

IUPAC(E)-2-(4-bromophenyl)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccc(Br)cc2)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H14Br3Cl2NO2/c1-30-20-10-15(9-16(11-29)14-3-5-17(24)6-4-14)21(25)22(26)23(20)31-12-13-2-7-18(27)19(28)8-13/h2-10H,12H2,1H3/b16-9-
InChIKeyNBFXDSOBLMXNLO-SXGWCWSVSA-N
MW646.99 g/mol
LogP8.93
Rot. Bonds6

About (E)-2-(4-bromophenyl)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile

(E)-2-(4-bromophenyl)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile (PubChem CID 126002366) has the molecular formula C23H14Br3Cl2NO2 and a molecular weight of 646.99 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
PubChem CID126002366
Molecular FormulaC23H14Br3Cl2NO2
Molecular Weight646.99 g/mol
Exact Mass642.80
IUPAC Name(E)-2-(4-bromophenyl)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccc(Br)cc2)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H14Br3Cl2NO2/c1-30-20-10-15(9-16(11-29)14-3-5-17(24)6-4-14)21(25)22(26)23(20)31-12-13-2-7-18(27)19(28)8-13/h2-10H,12H2,1H3/b16-9-
InChIKeyNBFXDSOBLMXNLO-SXGWCWSVSA-N
XLogP8.93
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.99
LogP ≤ 58.93
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-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375298
2-cyano-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 126001686
(Z)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126007002
(Z)-2-cyano-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 126000122
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 3834869
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126395225
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375026
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124550314
3,5-dibromo-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 126008222
(E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 98098562
(Z)-3-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652329

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-bromophenyl)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-bromophenyl)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile (CID 126002366) is (E)-2-(4-bromophenyl)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-bromophenyl)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-bromophenyl)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile is COc1cc(/C=C(/C#N)c2ccc(Br)cc2)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-2-(4-bromophenyl)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?
The InChIKey is NBFXDSOBLMXNLO-SXGWCWSVSA-N. The full InChI is InChI=1S/C23H14Br3Cl2NO2/c1-30-20-10-15(9-16(11-29)14-3-5-17(24)6-4-14)21(25)22(26)23(20)31-12-13-2-7-18(27)19(28)8-13/h2-10H,12H2,1H3/b16-9-.
What are the key properties of (E)-2-(4-bromophenyl)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?
(E)-2-(4-bromophenyl)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile has a molecular weight of 646.99 g/mol, XLogP of 8.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromophenyl)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 126002366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).