ethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate

C19H18F3NO5 — CID 118978301

IUPACethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CCOC2
InChIInChI=1S/C19H18F3NO5/c1-2-28-18(26)15-16(24)13-10-27-8-7-14(13)23(17(15)25)9-11-3-5-12(6-4-11)19(20,21)22/h3-6,24H,2,7-10H2,1H3
InChIKeyGKOBKVBWPVGANQ-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.87
Rot. Bonds4

About ethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate

ethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate (PubChem CID 118978301) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate
PubChem CID118978301
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Nameethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CCOC2
InChIInChI=1S/C19H18F3NO5/c1-2-28-18(26)15-16(24)13-10-27-8-7-14(13)23(17(15)25)9-11-3-5-12(6-4-11)19(20,21)22/h3-6,24H,2,7-10H2,1H3
InChIKeyGKOBKVBWPVGANQ-UHFFFAOYSA-N
XLogP2.87
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate (CID 118978301) is ethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate is CCOC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CCOC2.
What is the InChIKey of ethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate?
The InChIKey is GKOBKVBWPVGANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5/c1-2-28-18(26)15-16(24)13-10-27-8-7-14(13)23(17(15)25)9-11-3-5-12(6-4-11)19(20,21)22/h3-6,24H,2,7-10H2,1H3.
What are the key properties of ethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate?
ethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate has a molecular weight of 397.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 118978301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).