[3-(4-fluorophenyl)-8,9-dimethyl-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate

C22H17FO5 — CID 45113107

IUPAC[3-(4-fluorophenyl)-8,9-dimethyl-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate
SMILESCC(=O)OC1Oc2cc(C)c(C)cc2-c2oc(=O)c(-c3ccc(F)cc3)cc21
InChIInChI=1S/C22H17FO5/c1-11-8-17-19(9-12(11)2)27-22(26-13(3)24)18-10-16(21(25)28-20(17)18)14-4-6-15(23)7-5-14/h4-10,22H,1-3H3
InChIKeyKIXMBJTVRFRWOF-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.68
Rot. Bonds2

About [3-(4-fluorophenyl)-8,9-dimethyl-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate

[3-(4-fluorophenyl)-8,9-dimethyl-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate (PubChem CID 45113107) has the molecular formula C22H17FO5 and a molecular weight of 380.37 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-8,9-dimethyl-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-8,9-dimethyl-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate
PubChem CID45113107
Molecular FormulaC22H17FO5
Molecular Weight380.37 g/mol
Exact Mass380.11
IUPAC Name[3-(4-fluorophenyl)-8,9-dimethyl-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate
SMILESCC(=O)OC1Oc2cc(C)c(C)cc2-c2oc(=O)c(-c3ccc(F)cc3)cc21
InChIInChI=1S/C22H17FO5/c1-11-8-17-19(9-12(11)2)27-22(26-13(3)24)18-10-16(21(25)28-20(17)18)14-4-6-15(23)7-5-14/h4-10,22H,1-3H3
InChIKeyKIXMBJTVRFRWOF-UHFFFAOYSA-N
XLogP4.68
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-8,9-dimethyl-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate?
The IUPAC name of [3-(4-fluorophenyl)-8,9-dimethyl-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate (CID 45113107) is [3-(4-fluorophenyl)-8,9-dimethyl-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate.
What is the SMILES notation for [3-(4-fluorophenyl)-8,9-dimethyl-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate?
The canonical SMILES for [3-(4-fluorophenyl)-8,9-dimethyl-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate is CC(=O)OC1Oc2cc(C)c(C)cc2-c2oc(=O)c(-c3ccc(F)cc3)cc21.
What is the InChIKey of [3-(4-fluorophenyl)-8,9-dimethyl-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate?
The InChIKey is KIXMBJTVRFRWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FO5/c1-11-8-17-19(9-12(11)2)27-22(26-13(3)24)18-10-16(21(25)28-20(17)18)14-4-6-15(23)7-5-14/h4-10,22H,1-3H3.
What are the key properties of [3-(4-fluorophenyl)-8,9-dimethyl-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate?
[3-(4-fluorophenyl)-8,9-dimethyl-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate has a molecular weight of 380.37 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-8,9-dimethyl-2-oxo-5H-pyrano[3,2-c]chromen-5-yl] acetate is sourced from PubChem (CID 45113107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).