(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile

C23H17BrN2O4 — CID 18529908

IUPAC(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccccc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17BrN2O4/c1-29-22-13-17(11-19(14-25)18-5-3-2-4-6-18)12-21(24)23(22)30-15-16-7-9-20(10-8-16)26(27)28/h2-13H,15H2,1H3/b19-11-
InChIKeyHQFDVSPFOXRTQP-ODLFYWEKSA-N
MW465.30 g/mol
LogP6.01
Rot. Bonds7

About (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile

(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile (PubChem CID 18529908) has the molecular formula C23H17BrN2O4 and a molecular weight of 465.30 g/mol. Its IUPAC name is (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
PubChem CID18529908
Molecular FormulaC23H17BrN2O4
Molecular Weight465.30 g/mol
Exact Mass464.04
IUPAC Name(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccccc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17BrN2O4/c1-29-22-13-17(11-19(14-25)18-5-3-2-4-6-18)12-21(24)23(22)30-15-16-7-9-20(10-8-16)26(27)28/h2-13H,15H2,1H3/b19-11-
InChIKeyHQFDVSPFOXRTQP-ODLFYWEKSA-N
XLogP6.01
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.30
LogP ≤ 56.01
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-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376460
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964033
4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile
CID 2223135
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
(E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217122
4-[[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126077717
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126061462
3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile
CID 23791769
(E)-3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126215532
(Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051431
(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652279

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile (CID 18529908) is (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile is COc1cc(/C=C(/C#N)c2ccccc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile?
The InChIKey is HQFDVSPFOXRTQP-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H17BrN2O4/c1-29-22-13-17(11-19(14-25)18-5-3-2-4-6-18)12-21(24)23(22)30-15-16-7-9-20(10-8-16)26(27)28/h2-13H,15H2,1H3/b19-11-.
What are the key properties of (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile?
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 465.30 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 18529908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).