4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate

C24H15N2O3- — CID 2243378

IUPAC4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate
SMILESN#C/C(=C\c1ccc(OCc2ccccc2C#N)cc1)c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C24H16N2O3/c25-14-20-3-1-2-4-21(20)16-29-23-11-5-17(6-12-23)13-22(15-26)18-7-9-19(10-8-18)24(27)28/h1-13H,16H2,(H,27,28)/p-1/b22-13+
InChIKeyHBSYYOUACGEEDI-LPYMAVHISA-M
MW379.40 g/mol
LogP3.56
Rot. Bonds6

About 4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate

4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate (PubChem CID 2243378) has the molecular formula C24H15N2O3- and a molecular weight of 379.40 g/mol. Its IUPAC name is 4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate
PubChem CID2243378
Molecular FormulaC24H15N2O3-
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Name4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate
SMILESN#C/C(=C\c1ccc(OCc2ccccc2C#N)cc1)c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C24H16N2O3/c25-14-20-3-1-2-4-21(20)16-29-23-11-5-17(6-12-23)13-22(15-26)18-7-9-19(10-8-18)24(27)28/h1-13H,16H2,(H,27,28)/p-1/b22-13+
InChIKeyHBSYYOUACGEEDI-LPYMAVHISA-M
XLogP3.56
TPSA96.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 2975998
(E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7230511
2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381952
(E)-2-(4-chlorophenyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126365201
3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate
CID 2271021
(E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374827
3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900836
4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate
CID 7372122
2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 21374741
2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 156772109
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 21230420
2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile
CID 2953041

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate?
The IUPAC name of 4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate (CID 2243378) is 4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate.
What is the SMILES notation for 4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate?
The canonical SMILES for 4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate is N#C/C(=C\c1ccc(OCc2ccccc2C#N)cc1)c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate?
The InChIKey is HBSYYOUACGEEDI-LPYMAVHISA-M. The full InChI is InChI=1S/C24H16N2O3/c25-14-20-3-1-2-4-21(20)16-29-23-11-5-17(6-12-23)13-22(15-26)18-7-9-19(10-8-18)24(27)28/h1-13H,16H2,(H,27,28)/p-1/b22-13+.
What are the key properties of 4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate?
4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate has a molecular weight of 379.40 g/mol, XLogP of 3.56, 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-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate is sourced from PubChem (CID 2243378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).