N-ethyl-N-(2-fluorophenyl)-1-oxoisochromene-4-carboxamide

C18H14FNO3 — CID 4176140

IUPACN-ethyl-N-(2-fluorophenyl)-1-oxoisochromene-4-carboxamide
SMILESCCN(C(=O)c1coc(=O)c2ccccc12)c1ccccc1F
InChIInChI=1S/C18H14FNO3/c1-2-20(16-10-6-5-9-15(16)19)17(21)14-11-23-18(22)13-8-4-3-7-12(13)14/h3-11H,2H2,1H3
InChIKeyFSKUCTXYFWRCTB-UHFFFAOYSA-N
MW311.31 g/mol
LogP3.60
Rot. Bonds3

About N-ethyl-N-(2-fluorophenyl)-1-oxoisochromene-4-carboxamide

N-ethyl-N-(2-fluorophenyl)-1-oxoisochromene-4-carboxamide (PubChem CID 4176140) has the molecular formula C18H14FNO3 and a molecular weight of 311.31 g/mol. Its IUPAC name is N-ethyl-N-(2-fluorophenyl)-1-oxoisochromene-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(2-fluorophenyl)-1-oxoisochromene-4-carboxamide
PubChem CID4176140
Molecular FormulaC18H14FNO3
Molecular Weight311.31 g/mol
Exact Mass311.10
IUPAC NameN-ethyl-N-(2-fluorophenyl)-1-oxoisochromene-4-carboxamide
SMILESCCN(C(=O)c1coc(=O)c2ccccc12)c1ccccc1F
InChIInChI=1S/C18H14FNO3/c1-2-20(16-10-6-5-9-15(16)19)17(21)14-11-23-18(22)13-8-4-3-7-12(13)14/h3-11H,2H2,1H3
InChIKeyFSKUCTXYFWRCTB-UHFFFAOYSA-N
XLogP3.60
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-fluorophenyl)-1-oxoisochromene-4-carboxamide?
The IUPAC name of N-ethyl-N-(2-fluorophenyl)-1-oxoisochromene-4-carboxamide (CID 4176140) is N-ethyl-N-(2-fluorophenyl)-1-oxoisochromene-4-carboxamide.
What is the SMILES notation for N-ethyl-N-(2-fluorophenyl)-1-oxoisochromene-4-carboxamide?
The canonical SMILES for N-ethyl-N-(2-fluorophenyl)-1-oxoisochromene-4-carboxamide is CCN(C(=O)c1coc(=O)c2ccccc12)c1ccccc1F.
What is the InChIKey of N-ethyl-N-(2-fluorophenyl)-1-oxoisochromene-4-carboxamide?
The InChIKey is FSKUCTXYFWRCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO3/c1-2-20(16-10-6-5-9-15(16)19)17(21)14-11-23-18(22)13-8-4-3-7-12(13)14/h3-11H,2H2,1H3.
What are the key properties of N-ethyl-N-(2-fluorophenyl)-1-oxoisochromene-4-carboxamide?
N-ethyl-N-(2-fluorophenyl)-1-oxoisochromene-4-carboxamide has a molecular weight of 311.31 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-fluorophenyl)-1-oxoisochromene-4-carboxamide is sourced from PubChem (CID 4176140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).