(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide

C24H16FN3O2 — CID 21230420

IUPAC(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCc2ccccc2C#N)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H16FN3O2/c25-21-7-9-22(10-8-21)28-24(29)20(15-27)13-17-5-11-23(12-6-17)30-16-19-4-2-1-3-18(19)14-26/h1-13H,16H2,(H,28,29)/b20-13+
InChIKeyNKAHCNXKKXJEHD-DEDYPNTBSA-N
MW397.41 g/mol
LogP4.82
Rot. Bonds6

About (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 21230420) has the molecular formula C24H16FN3O2 and a molecular weight of 397.41 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
PubChem CID21230420
Molecular FormulaC24H16FN3O2
Molecular Weight397.41 g/mol
Exact Mass397.12
IUPAC Name(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCc2ccccc2C#N)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H16FN3O2/c25-21-7-9-22(10-8-21)28-24(29)20(15-27)13-17-5-11-23(12-6-17)30-16-19-4-2-1-3-18(19)14-26/h1-13H,16H2,(H,28,29)/b20-13+
InChIKeyNKAHCNXKKXJEHD-DEDYPNTBSA-N
XLogP4.82
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 94845942
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 94851228
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2360160
2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381952
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide
CID 6033826
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4197205
2-cyano-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 76879710
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070982
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2435483
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide (CID 21230420) is (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide is N#C/C(=C\c1ccc(OCc2ccccc2C#N)cc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is NKAHCNXKKXJEHD-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H16FN3O2/c25-21-7-9-22(10-8-21)28-24(29)20(15-27)13-17-5-11-23(12-6-17)30-16-19-4-2-1-3-18(19)14-26/h1-13H,16H2,(H,28,29)/b20-13+.
What are the key properties of (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 397.41 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 21230420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).