(E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C24H18Br2N2O4 — CID 126208822

IUPAC(E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c(Br)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C24H18Br2N2O4/c1-2-31-23-12-18(11-19(14-27)17-5-9-21(10-6-17)28(29)30)22(26)13-24(23)32-15-16-3-7-20(25)8-4-16/h3-13H,2,15H2,1H3/b19-11-
InChIKeyRZGIAJVXOKRKQG-ODLFYWEKSA-N
MW558.23 g/mol
LogP7.16
Rot. Bonds8

About (E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile

(E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126208822) has the molecular formula C24H18Br2N2O4 and a molecular weight of 558.23 g/mol. Its IUPAC name is (E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID126208822
Molecular FormulaC24H18Br2N2O4
Molecular Weight558.23 g/mol
Exact Mass555.96
IUPAC Name(E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c(Br)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C24H18Br2N2O4/c1-2-31-23-12-18(11-19(14-27)17-5-9-21(10-6-17)28(29)30)22(26)13-24(23)32-15-16-3-7-20(25)8-4-16/h3-13H,2,15H2,1H3/b19-11-
InChIKeyRZGIAJVXOKRKQG-ODLFYWEKSA-N
XLogP7.16
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.23
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 2201224
3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile
CID 23791769
methyl 2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]acetate
CID 126218410
(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652535
(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2201379
3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 5036240
2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 126214113
3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3910692
(E)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374705
3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4645518
(Z)-3-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 2222184
(E)-3-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217083

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 126208822) is (E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c(Br)cc1OCc1ccc(Br)cc1.
What is the InChIKey of (E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is RZGIAJVXOKRKQG-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H18Br2N2O4/c1-2-31-23-12-18(11-19(14-27)17-5-9-21(10-6-17)28(29)30)22(26)13-24(23)32-15-16-3-7-20(25)8-4-16/h3-13H,2,15H2,1H3/b19-11-.
What are the key properties of (E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 558.23 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126208822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).