(E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile

C20H12FNO — CID 9337835

IUPAC(E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccc2ccccc12)C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H12FNO/c21-18-10-8-15(9-11-18)20(23)17(13-22)12-16-6-3-5-14-4-1-2-7-19(14)16/h1-12H/b17-12+
InChIKeyXSLYTODSEFBYFM-SFQUDFHCSA-N
MW301.32 g/mol
LogP4.77
Rot. Bonds3

About (E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile

(E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile (PubChem CID 9337835) has the molecular formula C20H12FNO and a molecular weight of 301.32 g/mol. Its IUPAC name is (E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile
PubChem CID9337835
Molecular FormulaC20H12FNO
Molecular Weight301.32 g/mol
Exact Mass301.09
IUPAC Name(E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccc2ccccc12)C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H12FNO/c21-18-10-8-15(9-11-18)20(23)17(13-22)12-16-6-3-5-14-4-1-2-7-19(14)16/h1-12H/b17-12+
InChIKeyXSLYTODSEFBYFM-SFQUDFHCSA-N
XLogP4.77
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-cyano-3-naphthalen-1-yl-N-phenylprop-2-enamide
CID 685348
(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828931
(E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9337863
(E)-2-(4-fluorobenzoyl)-3-(furan-2-yl)prop-2-enenitrile
CID 9337840
(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
CID 7995075
(E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 9337914
(Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 74766181
(E)-3-naphthalen-1-yl-2-phenylprop-2-enenitrile
CID 7372758
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-naphthalen-1-ylprop-2-enamide
CID 6251517
(E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9338136
ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate
CID 2094943
(2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile
CID 9337821

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile?
The IUPAC name of (E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile (CID 9337835) is (E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile is N#C/C(=C\c1cccc2ccccc12)C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile?
The InChIKey is XSLYTODSEFBYFM-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H12FNO/c21-18-10-8-15(9-11-18)20(23)17(13-22)12-16-6-3-5-14-4-1-2-7-19(14)16/h1-12H/b17-12+.
What are the key properties of (E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile?
(E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile has a molecular weight of 301.32 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile is sourced from PubChem (CID 9337835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).