2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide

C23H16FN3O4 — CID 3134831

IUPAC2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
SMILESN#CC(=Cc1ccccc1OCc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C23H16FN3O4/c24-20-11-10-19(27(29)30)13-21(20)26-23(28)18(14-25)12-17-8-4-5-9-22(17)31-15-16-6-2-1-3-7-16/h1-13H,15H2,(H,26,28)
InChIKeyFSPKTTBOSYAWSJ-UHFFFAOYSA-N
MW417.40 g/mol
LogP4.86
Rot. Bonds7

About 2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide

2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 3134831) has the molecular formula C23H16FN3O4 and a molecular weight of 417.40 g/mol. Its IUPAC name is 2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
PubChem CID3134831
Molecular FormulaC23H16FN3O4
Molecular Weight417.40 g/mol
Exact Mass417.11
IUPAC Name2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
SMILESN#CC(=Cc1ccccc1OCc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C23H16FN3O4/c24-20-11-10-19(27(29)30)13-21(20)26-23(28)18(14-25)12-17-8-4-5-9-22(17)31-15-16-6-2-1-3-7-16/h1-13H,15H2,(H,26,28)
InChIKeyFSPKTTBOSYAWSJ-UHFFFAOYSA-N
XLogP4.86
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
CID 6062135
(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 1128303
(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 6114679
3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 4667613
3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 4710762
2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 1285845
(Z)-2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 26479686
2-cyano-3-(2-phenylmethoxyphenyl)-N-pyridin-2-ylprop-2-enamide
CID 4878324
4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912238
2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 4013378
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134933
(E)-2-cyano-N-(3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206731

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide (CID 3134831) is 2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide is N#CC(=Cc1ccccc1OCc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is FSPKTTBOSYAWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O4/c24-20-11-10-19(27(29)30)13-21(20)26-23(28)18(14-25)12-17-8-4-5-9-22(17)31-15-16-6-2-1-3-7-16/h1-13H,15H2,(H,26,28).
What are the key properties of 2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide?
2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 417.40 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3134831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).