3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C23H15BrCl2N2O4 — CID 23903973

IUPAC3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H15BrCl2N2O4/c1-31-22-10-14(8-17(12-27)15-3-6-19(7-4-15)28(29)30)9-20(24)23(22)32-13-16-2-5-18(25)11-21(16)26/h2-11H,13H2,1H3
InChIKeyBXIYLAFENDCJCL-UHFFFAOYSA-N
MW534.19 g/mol
LogP7.32
Rot. Bonds7

About 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile

3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 23903973) has the molecular formula C23H15BrCl2N2O4 and a molecular weight of 534.19 g/mol. Its IUPAC name is 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID23903973
Molecular FormulaC23H15BrCl2N2O4
Molecular Weight534.19 g/mol
Exact Mass531.96
IUPAC Name3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H15BrCl2N2O4/c1-31-22-10-14(8-17(12-27)15-3-6-19(7-4-15)28(29)30)9-20(24)23(22)32-13-16-2-5-18(25)11-21(16)26/h2-11H,13H2,1H3
InChIKeyBXIYLAFENDCJCL-UHFFFAOYSA-N
XLogP7.32
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.19
LogP ≤ 57.32
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

(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 98098576
3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 23734121
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 94849152
(Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126078206
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381539
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126205694
(E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217122
4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile
CID 2223135
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
CID 18529908
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126376917
(E)-3-(3-bromo-5-chloro-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1291788
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549187

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 23903973) is 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is BXIYLAFENDCJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrCl2N2O4/c1-31-22-10-14(8-17(12-27)15-3-6-19(7-4-15)28(29)30)9-20(24)23(22)32-13-16-2-5-18(25)11-21(16)26/h2-11H,13H2,1H3.
What are the key properties of 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 534.19 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 23903973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).