N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carboxamide

C18H17ClFNO4 — CID 170503035

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carboxamide
SMILESCc1cc(C2CCCO2)oc(=O)c1C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C18H17ClFNO4/c1-10-8-15(14-6-3-7-24-14)25-18(23)16(10)17(22)21-9-11-12(19)4-2-5-13(11)20/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,21,22)
InChIKeyQJBWZFVCCUIHQG-UHFFFAOYSA-N
MW365.79 g/mol
LogP3.52
Rot. Bonds4

About N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carboxamide

N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carboxamide (PubChem CID 170503035) has the molecular formula C18H17ClFNO4 and a molecular weight of 365.79 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carboxamide
PubChem CID170503035
Molecular FormulaC18H17ClFNO4
Molecular Weight365.79 g/mol
Exact Mass365.08
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carboxamide
SMILESCc1cc(C2CCCO2)oc(=O)c1C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C18H17ClFNO4/c1-10-8-15(14-6-3-7-24-14)25-18(23)16(10)17(22)21-9-11-12(19)4-2-5-13(11)20/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,21,22)
InChIKeyQJBWZFVCCUIHQG-UHFFFAOYSA-N
XLogP3.52
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carboxamide (CID 170503035) is N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carboxamide is Cc1cc(C2CCCO2)oc(=O)c1C(=O)NCc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carboxamide?
The InChIKey is QJBWZFVCCUIHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO4/c1-10-8-15(14-6-3-7-24-14)25-18(23)16(10)17(22)21-9-11-12(19)4-2-5-13(11)20/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,21,22).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carboxamide?
N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carboxamide has a molecular weight of 365.79 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxo-6-(oxolan-2-yl)pyran-3-carboxamide is sourced from PubChem (CID 170503035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).