4-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide

C18H17FN2O2 — CID 110300734

IUPAC4-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(/C=C/C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C18H17FN2O2/c1-21(2)18(23)14-10-7-13(8-11-14)9-12-17(22)20-16-6-4-3-5-15(16)19/h3-12H,1-2H3,(H,20,22)/b12-9+
InChIKeyURFAMQZCJZLYTR-FMIVXFBMSA-N
MW312.34 g/mol
LogP3.18
Rot. Bonds4

About 4-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide

4-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide (PubChem CID 110300734) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 4-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
PubChem CID110300734
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name4-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(/C=C/C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C18H17FN2O2/c1-21(2)18(23)14-10-7-13(8-11-14)9-12-17(22)20-16-6-4-3-5-15(16)19/h3-12H,1-2H3,(H,20,22)/b12-9+
InChIKeyURFAMQZCJZLYTR-FMIVXFBMSA-N
XLogP3.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[(E)-3-(2-methylanilino)-3-oxoprop-1-enyl]benzamide
CID 110300711
N-(2-fluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 882978
4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 7729326
3-(4-cyanophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 71904483
N,N-dimethyl-4-[(E)-3-[(2-methyl-1,3-benzoxazol-7-yl)amino]-3-oxoprop-1-enyl]benzamide
CID 110616981
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300754
(E)-3-(4-fluorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 875151
3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 4798657
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 18863151
N,N-dimethyl-4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]benzamide
CID 110300693
4-[(E)-3-(3-bromo-4-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300748

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide (CID 110300734) is 4-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(/C=C/C(=O)Nc2ccccc2F)cc1.
What is the InChIKey of 4-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
The InChIKey is URFAMQZCJZLYTR-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-21(2)18(23)14-10-7-13(8-11-14)9-12-17(22)20-16-6-4-3-5-15(16)19/h3-12H,1-2H3,(H,20,22)/b12-9+.
What are the key properties of 4-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
4-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide has a molecular weight of 312.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 110300734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).