methyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate

C21H19F5N2O4 — CID 19387224

IUPACmethyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate
SMILESCOC(=O)NCC1=C(n2ccccc2=O)c2cc(C(F)(F)C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C21H19F5N2O4/c1-19(2)14(11-27-18(30)31-3)17(28-9-5-4-6-16(28)29)13-10-12(7-8-15(13)32-19)20(22,23)21(24,25)26/h4-10H,11H2,1-3H3,(H,27,30)
InChIKeyISPJZUCTSMFDQC-UHFFFAOYSA-N
MW458.38 g/mol
LogP4.29
Rot. Bonds4

About methyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate

methyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate (PubChem CID 19387224) has the molecular formula C21H19F5N2O4 and a molecular weight of 458.38 g/mol. Its IUPAC name is methyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate
PubChem CID19387224
Molecular FormulaC21H19F5N2O4
Molecular Weight458.38 g/mol
Exact Mass458.13
IUPAC Namemethyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate
SMILESCOC(=O)NCC1=C(n2ccccc2=O)c2cc(C(F)(F)C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C21H19F5N2O4/c1-19(2)14(11-27-18(30)31-3)17(28-9-5-4-6-16(28)29)13-10-12(7-8-15(13)32-19)20(22,23)21(24,25)26/h4-10H,11H2,1-3H3,(H,27,30)
InChIKeyISPJZUCTSMFDQC-UHFFFAOYSA-N
XLogP4.29
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate?
The IUPAC name of methyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate (CID 19387224) is methyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate is COC(=O)NCC1=C(n2ccccc2=O)c2cc(C(F)(F)C(F)(F)F)ccc2OC1(C)C.
What is the InChIKey of methyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate?
The InChIKey is ISPJZUCTSMFDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N2O4/c1-19(2)14(11-27-18(30)31-3)17(28-9-5-4-6-16(28)29)13-10-12(7-8-15(13)32-19)20(22,23)21(24,25)26/h4-10H,11H2,1-3H3,(H,27,30).
What are the key properties of methyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate?
methyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate has a molecular weight of 458.38 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate is sourced from PubChem (CID 19387224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).