4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile

C24H16BrN3O4 — CID 2223135

IUPAC4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile
SMILESCOc1cc(/C=C(\C#N)c2ccc(C#N)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16BrN3O4/c1-31-23-12-18(10-20(14-27)19-6-2-16(13-26)3-7-19)11-22(25)24(23)32-15-17-4-8-21(9-5-17)28(29)30/h2-12H,15H2,1H3/b20-10+
InChIKeySZCMKUYEZDJDNM-KEBDBYFISA-N
MW490.31 g/mol
LogP5.88
Rot. Bonds7

About 4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile

4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile (PubChem CID 2223135) has the molecular formula C24H16BrN3O4 and a molecular weight of 490.31 g/mol. Its IUPAC name is 4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile
PubChem CID2223135
Molecular FormulaC24H16BrN3O4
Molecular Weight490.31 g/mol
Exact Mass489.03
IUPAC Name4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile
SMILESCOc1cc(/C=C(\C#N)c2ccc(C#N)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16BrN3O4/c1-31-23-12-18(10-20(14-27)19-6-2-16(13-26)3-7-19)11-22(25)24(23)32-15-17-4-8-21(9-5-17)28(29)30/h2-12H,15H2,1H3/b20-10+
InChIKeySZCMKUYEZDJDNM-KEBDBYFISA-N
XLogP5.88
TPSA109.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.31
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 94849152
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-phenylprop-2-enenitrile
CID 18529908
(E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217122
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376460
3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile
CID 23791769
(Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051431
(E)-3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126215532
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964033
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126061462
3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 23903973
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 98098576

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile?
The IUPAC name of 4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile (CID 2223135) is 4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile?
The canonical SMILES for 4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile is COc1cc(/C=C(\C#N)c2ccc(C#N)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile?
The InChIKey is SZCMKUYEZDJDNM-KEBDBYFISA-N. The full InChI is InChI=1S/C24H16BrN3O4/c1-31-23-12-18(10-20(14-27)19-6-2-16(13-26)3-7-19)11-22(25)24(23)32-15-17-4-8-21(9-5-17)28(29)30/h2-12H,15H2,1H3/b20-10+.
What are the key properties of 4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile?
4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile has a molecular weight of 490.31 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile is sourced from PubChem (CID 2223135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).