ethyl 3-(2,2-difluoroethenyl)-5-[methyl(propyl)carbamoyl]benzoate

C16H19F2NO3 — CID 68814519

IUPACethyl 3-(2,2-difluoroethenyl)-5-[methyl(propyl)carbamoyl]benzoate
SMILESCCCN(C)C(=O)c1cc(C=C(F)F)cc(C(=O)OCC)c1
InChIInChI=1S/C16H19F2NO3/c1-4-6-19(3)15(20)12-7-11(9-14(17)18)8-13(10-12)16(21)22-5-2/h7-10H,4-6H2,1-3H3
InChIKeySLDCRCXKKQEDLX-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.58
Rot. Bonds6

About ethyl 3-(2,2-difluoroethenyl)-5-[methyl(propyl)carbamoyl]benzoate

ethyl 3-(2,2-difluoroethenyl)-5-[methyl(propyl)carbamoyl]benzoate (PubChem CID 68814519) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is ethyl 3-(2,2-difluoroethenyl)-5-[methyl(propyl)carbamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-(2,2-difluoroethenyl)-5-[methyl(propyl)carbamoyl]benzoate
PubChem CID68814519
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Nameethyl 3-(2,2-difluoroethenyl)-5-[methyl(propyl)carbamoyl]benzoate
SMILESCCCN(C)C(=O)c1cc(C=C(F)F)cc(C(=O)OCC)c1
InChIInChI=1S/C16H19F2NO3/c1-4-6-19(3)15(20)12-7-11(9-14(17)18)8-13(10-12)16(21)22-5-2/h7-10H,4-6H2,1-3H3
InChIKeySLDCRCXKKQEDLX-UHFFFAOYSA-N
XLogP3.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(methoxymethyl)-5-[methyl(propyl)carbamoyl]benzoate
CID 68814471
diethyl 5-(butan-2-ylcarbamoyl)benzene-1,3-dicarboxylate;3-ethoxycarbonyl-5-[methyl(propyl)carbamoyl]benzoic acid
CID 69345286
ethyl 3-[methyl(propyl)carbamoyl]-5-(2-methylpyrrolidine-1-carbonyl)benzoate
CID 68817196
ethyl 3-(dipropylcarbamoyl)-5-(hydroxymethyl)benzoate
CID 21086103
ethyl 2-fluoro-3-(methanesulfonamido)-5-[methyl(propyl)carbamoyl]benzoate
CID 68814460
methyl 3-(2-fluorophenyl)-5-[methyl(propyl)carbamoyl]benzoate
CID 68814938
4-fluoro-N-methyl-N-propylbenzamide
CID 60928889
ethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate
CID 58966763
ethyl 4-amino-3,5-dihydroxybenzoate
CID 130058658
ethyl 3,4,5-trichlorobenzoate
CID 14692896
4-(1-ethylcyclopropyl)-N,3-dimethyl-N-propylbenzamide
CID 139420413
3-chloro-N,4-dimethyl-N-propyl-5-sulfamoylbenzamide
CID 65387181

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-difluoroethenyl)-5-[methyl(propyl)carbamoyl]benzoate?
The IUPAC name of ethyl 3-(2,2-difluoroethenyl)-5-[methyl(propyl)carbamoyl]benzoate (CID 68814519) is ethyl 3-(2,2-difluoroethenyl)-5-[methyl(propyl)carbamoyl]benzoate.
What is the SMILES notation for ethyl 3-(2,2-difluoroethenyl)-5-[methyl(propyl)carbamoyl]benzoate?
The canonical SMILES for ethyl 3-(2,2-difluoroethenyl)-5-[methyl(propyl)carbamoyl]benzoate is CCCN(C)C(=O)c1cc(C=C(F)F)cc(C(=O)OCC)c1.
What is the InChIKey of ethyl 3-(2,2-difluoroethenyl)-5-[methyl(propyl)carbamoyl]benzoate?
The InChIKey is SLDCRCXKKQEDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-4-6-19(3)15(20)12-7-11(9-14(17)18)8-13(10-12)16(21)22-5-2/h7-10H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(2,2-difluoroethenyl)-5-[methyl(propyl)carbamoyl]benzoate?
ethyl 3-(2,2-difluoroethenyl)-5-[methyl(propyl)carbamoyl]benzoate has a molecular weight of 311.33 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-difluoroethenyl)-5-[methyl(propyl)carbamoyl]benzoate is sourced from PubChem (CID 68814519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).