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

C22H22F5N3O3 — CID 19387245

IUPAC1-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NCC1=C(n2ccccc2=O)c2cc(C(F)(F)C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C22H22F5N3O3/c1-4-28-19(32)29-12-15-18(30-10-6-5-7-17(30)31)14-11-13(21(23,24)22(25,26)27)8-9-16(14)33-20(15,2)3/h5-11H,4,12H2,1-3H3,(H2,28,29,32)
InChIKeyTXFUMWPHKZROJV-UHFFFAOYSA-N
MW471.43 g/mol
LogP4.25
Rot. Bonds5

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

1-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-3-ethylurea (PubChem CID 19387245) has the molecular formula C22H22F5N3O3 and a molecular weight of 471.43 g/mol. Its IUPAC name is 1-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-3-ethylurea
PubChem CID19387245
Molecular FormulaC22H22F5N3O3
Molecular Weight471.43 g/mol
Exact Mass471.16
IUPAC Name1-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NCC1=C(n2ccccc2=O)c2cc(C(F)(F)C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C22H22F5N3O3/c1-4-28-19(32)29-12-15-18(30-10-6-5-7-17(30)31)14-11-13(21(23,24)22(25,26)27)8-9-16(14)33-20(15,2)3/h5-11H,4,12H2,1-3H3,(H2,28,29,32)
InChIKeyTXFUMWPHKZROJV-UHFFFAOYSA-N
XLogP4.25
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-3-ethylurea?
The IUPAC name of 1-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-3-ethylurea (CID 19387245) is 1-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-3-ethylurea is CCNC(=O)NCC1=C(n2ccccc2=O)c2cc(C(F)(F)C(F)(F)F)ccc2OC1(C)C.
What is the InChIKey of 1-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-3-ethylurea?
The InChIKey is TXFUMWPHKZROJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N3O3/c1-4-28-19(32)29-12-15-18(30-10-6-5-7-17(30)31)14-11-13(21(23,24)22(25,26)27)8-9-16(14)33-20(15,2)3/h5-11H,4,12H2,1-3H3,(H2,28,29,32).
What are the key properties of 1-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-3-ethylurea?
1-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-3-ethylurea has a molecular weight of 471.43 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-3-ethylurea is sourced from PubChem (CID 19387245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).