methyl 4-[6-ethyl-4-oxo-7-propan-2-yloxy-2-(trifluoromethyl)chromen-3-yl]-5-methylfuran-2-carboxylate

C22H21F3O6 — CID 35794752

IUPACmethyl 4-[6-ethyl-4-oxo-7-propan-2-yloxy-2-(trifluoromethyl)chromen-3-yl]-5-methylfuran-2-carboxylate
SMILESCCc1cc2c(=O)c(-c3cc(C(=O)OC)oc3C)c(C(F)(F)F)oc2cc1OC(C)C
InChIInChI=1S/C22H21F3O6/c1-6-12-7-14-16(9-15(12)29-10(2)3)31-20(22(23,24)25)18(19(14)26)13-8-17(21(27)28-5)30-11(13)4/h7-10H,6H2,1-5H3
InChIKeyQZWOIRDMSIHEID-UHFFFAOYSA-N
MW438.40 g/mol
LogP5.52
Rot. Bonds5

About methyl 4-[6-ethyl-4-oxo-7-propan-2-yloxy-2-(trifluoromethyl)chromen-3-yl]-5-methylfuran-2-carboxylate

methyl 4-[6-ethyl-4-oxo-7-propan-2-yloxy-2-(trifluoromethyl)chromen-3-yl]-5-methylfuran-2-carboxylate (PubChem CID 35794752) has the molecular formula C22H21F3O6 and a molecular weight of 438.40 g/mol. Its IUPAC name is methyl 4-[6-ethyl-4-oxo-7-propan-2-yloxy-2-(trifluoromethyl)chromen-3-yl]-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-ethyl-4-oxo-7-propan-2-yloxy-2-(trifluoromethyl)chromen-3-yl]-5-methylfuran-2-carboxylate
PubChem CID35794752
Molecular FormulaC22H21F3O6
Molecular Weight438.40 g/mol
Exact Mass438.13
IUPAC Namemethyl 4-[6-ethyl-4-oxo-7-propan-2-yloxy-2-(trifluoromethyl)chromen-3-yl]-5-methylfuran-2-carboxylate
SMILESCCc1cc2c(=O)c(-c3cc(C(=O)OC)oc3C)c(C(F)(F)F)oc2cc1OC(C)C
InChIInChI=1S/C22H21F3O6/c1-6-12-7-14-16(9-15(12)29-10(2)3)31-20(22(23,24)25)18(19(14)26)13-8-17(21(27)28-5)30-11(13)4/h7-10H,6H2,1-5H3
InChIKeyQZWOIRDMSIHEID-UHFFFAOYSA-N
XLogP5.52
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.40
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-ethyl-4-oxo-7-propan-2-yloxy-2-(trifluoromethyl)chromen-3-yl]-5-methylfuran-2-carboxylate?
The IUPAC name of methyl 4-[6-ethyl-4-oxo-7-propan-2-yloxy-2-(trifluoromethyl)chromen-3-yl]-5-methylfuran-2-carboxylate (CID 35794752) is methyl 4-[6-ethyl-4-oxo-7-propan-2-yloxy-2-(trifluoromethyl)chromen-3-yl]-5-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 4-[6-ethyl-4-oxo-7-propan-2-yloxy-2-(trifluoromethyl)chromen-3-yl]-5-methylfuran-2-carboxylate?
The canonical SMILES for methyl 4-[6-ethyl-4-oxo-7-propan-2-yloxy-2-(trifluoromethyl)chromen-3-yl]-5-methylfuran-2-carboxylate is CCc1cc2c(=O)c(-c3cc(C(=O)OC)oc3C)c(C(F)(F)F)oc2cc1OC(C)C.
What is the InChIKey of methyl 4-[6-ethyl-4-oxo-7-propan-2-yloxy-2-(trifluoromethyl)chromen-3-yl]-5-methylfuran-2-carboxylate?
The InChIKey is QZWOIRDMSIHEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O6/c1-6-12-7-14-16(9-15(12)29-10(2)3)31-20(22(23,24)25)18(19(14)26)13-8-17(21(27)28-5)30-11(13)4/h7-10H,6H2,1-5H3.
What are the key properties of methyl 4-[6-ethyl-4-oxo-7-propan-2-yloxy-2-(trifluoromethyl)chromen-3-yl]-5-methylfuran-2-carboxylate?
methyl 4-[6-ethyl-4-oxo-7-propan-2-yloxy-2-(trifluoromethyl)chromen-3-yl]-5-methylfuran-2-carboxylate has a molecular weight of 438.40 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-ethyl-4-oxo-7-propan-2-yloxy-2-(trifluoromethyl)chromen-3-yl]-5-methylfuran-2-carboxylate is sourced from PubChem (CID 35794752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).