methyl 3-methyl-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromene-2-carboxylate

C19H17F3O5 — CID 54246324

IUPACmethyl 3-methyl-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromene-2-carboxylate
SMILESCCCC1Oc2cc(C(F)(F)F)ccc2-c2oc(C(=O)OC)c(C)c(=O)c21
InChIInChI=1S/C19H17F3O5/c1-4-5-12-14-15(23)9(2)16(18(24)25-3)27-17(14)11-7-6-10(19(20,21)22)8-13(11)26-12/h6-8,12H,4-5H2,1-3H3
InChIKeyQTNFCQIIWGDDRS-UHFFFAOYSA-N
MW382.33 g/mol
LogP4.65
Rot. Bonds3

About methyl 3-methyl-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromene-2-carboxylate

methyl 3-methyl-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromene-2-carboxylate (PubChem CID 54246324) has the molecular formula C19H17F3O5 and a molecular weight of 382.33 g/mol. Its IUPAC name is methyl 3-methyl-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromene-2-carboxylate
PubChem CID54246324
Molecular FormulaC19H17F3O5
Molecular Weight382.33 g/mol
Exact Mass382.10
IUPAC Namemethyl 3-methyl-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromene-2-carboxylate
SMILESCCCC1Oc2cc(C(F)(F)F)ccc2-c2oc(C(=O)OC)c(C)c(=O)c21
InChIInChI=1S/C19H17F3O5/c1-4-5-12-14-15(23)9(2)16(18(24)25-3)27-17(14)11-7-6-10(19(20,21)22)8-13(11)26-12/h6-8,12H,4-5H2,1-3H3
InChIKeyQTNFCQIIWGDDRS-UHFFFAOYSA-N
XLogP4.65
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromene-2-carboxylate?
The IUPAC name of methyl 3-methyl-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromene-2-carboxylate (CID 54246324) is methyl 3-methyl-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromene-2-carboxylate?
The canonical SMILES for methyl 3-methyl-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromene-2-carboxylate is CCCC1Oc2cc(C(F)(F)F)ccc2-c2oc(C(=O)OC)c(C)c(=O)c21.
What is the InChIKey of methyl 3-methyl-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromene-2-carboxylate?
The InChIKey is QTNFCQIIWGDDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O5/c1-4-5-12-14-15(23)9(2)16(18(24)25-3)27-17(14)11-7-6-10(19(20,21)22)8-13(11)26-12/h6-8,12H,4-5H2,1-3H3.
What are the key properties of methyl 3-methyl-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromene-2-carboxylate?
methyl 3-methyl-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromene-2-carboxylate has a molecular weight of 382.33 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-oxo-5-propyl-8-(trifluoromethyl)-5H-pyrano[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 54246324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).