2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile

C22H13FN2O4 — CID 5106963

IUPAC2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)C(=O)c1ccccc1
InChIInChI=1S/C22H13FN2O4/c23-18-7-9-19(10-8-18)29-21-11-6-15(13-20(21)25(27)28)12-17(14-24)22(26)16-4-2-1-3-5-16/h1-13H
InChIKeyFJNHSBYKKFAGDN-UHFFFAOYSA-N
MW388.35 g/mol
LogP5.32
Rot. Bonds6

About 2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile

2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile (PubChem CID 5106963) has the molecular formula C22H13FN2O4 and a molecular weight of 388.35 g/mol. Its IUPAC name is 2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile
PubChem CID5106963
Molecular FormulaC22H13FN2O4
Molecular Weight388.35 g/mol
Exact Mass388.09
IUPAC Name2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)C(=O)c1ccccc1
InChIInChI=1S/C22H13FN2O4/c23-18-7-9-19(10-8-18)29-21-11-6-15(13-20(21)25(27)28)12-17(14-24)22(26)16-4-2-1-3-5-16/h1-13H
InChIKeyFJNHSBYKKFAGDN-UHFFFAOYSA-N
XLogP5.32
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.35
LogP ≤ 55.32
H-Bond Donors ≤ 50
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-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 6305184
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8828891
(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 110191204
[4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate
CID 7269119
(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide
CID 126090760
(Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile
CID 21381236
(E)-2-(2-methoxybenzoyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 9336518
(E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9338136
(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 1285852
(E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337062
2-benzoyl-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4036263
4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid
CID 2235333

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile?
The IUPAC name of 2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile (CID 5106963) is 2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile.
What is the SMILES notation for 2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile?
The canonical SMILES for 2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile is N#CC(=Cc1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile?
The InChIKey is FJNHSBYKKFAGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN2O4/c23-18-7-9-19(10-8-18)29-21-11-6-15(13-20(21)25(27)28)12-17(14-24)22(26)16-4-2-1-3-5-16/h1-13H.
What are the key properties of 2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile?
2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile has a molecular weight of 388.35 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile is sourced from PubChem (CID 5106963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).