4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile

C23H15N3O3 — CID 1303558

IUPAC4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile
SMILESN#C/C(=C\c1ccccc1OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1
InChIInChI=1S/C23H15N3O3/c24-14-17-5-9-19(10-6-17)21(15-25)13-20-3-1-2-4-23(20)29-16-18-7-11-22(12-8-18)26(27)28/h1-13H,16H2/b21-13+
InChIKeyCWKZNAKAJQYLFX-FYJGNVAPSA-N
MW381.39 g/mol
LogP5.11
Rot. Bonds6

About 4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile

4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile (PubChem CID 1303558) has the molecular formula C23H15N3O3 and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile
PubChem CID1303558
Molecular FormulaC23H15N3O3
Molecular Weight381.39 g/mol
Exact Mass381.11
IUPAC Name4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile
SMILESN#C/C(=C\c1ccccc1OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1
InChIInChI=1S/C23H15N3O3/c24-14-17-5-9-19(10-6-17)21(15-25)13-20-3-1-2-4-23(20)29-16-18-7-11-22(12-8-18)26(27)28/h1-13H,16H2/b21-13+
InChIKeyCWKZNAKAJQYLFX-FYJGNVAPSA-N
XLogP5.11
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 55.11
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

4-[(Z)-1-cyano-2-(2-phenylmethoxyphenyl)ethenyl]benzonitrile
CID 934756
(Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 6103299
2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 5234268
(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652535
(Z)-2-(4-methylphenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 124652517
2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2952464
4-[(E)-1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
CID 2217757
4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
CID 2962774
3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4619439
(E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126208822
4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile
CID 2223135
(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652519

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile?
The IUPAC name of 4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile (CID 1303558) is 4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile is N#C/C(=C\c1ccccc1OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile?
The InChIKey is CWKZNAKAJQYLFX-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H15N3O3/c24-14-17-5-9-19(10-6-17)21(15-25)13-20-3-1-2-4-23(20)29-16-18-7-11-22(12-8-18)26(27)28/h1-13H,16H2/b21-13+.
What are the key properties of 4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile?
4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile has a molecular weight of 381.39 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 1303558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).