5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol

C19H16ClFO4 — CID 166020825

IUPAC5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(C3=CCC(O)OC3)c2O1
InChIInChI=1S/C19H16ClFO4/c1-19(14-7-6-12(20)9-15(14)21)24-16-4-2-3-13(18(16)25-19)11-5-8-17(22)23-10-11/h2-7,9,17,22H,8,10H2,1H3
InChIKeyKDSQLQDCZBWLKT-UHFFFAOYSA-N
MW362.78 g/mol
LogP4.25
Rot. Bonds2

About 5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol

5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol (PubChem CID 166020825) has the molecular formula C19H16ClFO4 and a molecular weight of 362.78 g/mol. Its IUPAC name is 5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol.

Molecular Properties

Compound Name5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol
PubChem CID166020825
Molecular FormulaC19H16ClFO4
Molecular Weight362.78 g/mol
Exact Mass362.07
IUPAC Name5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(C3=CCC(O)OC3)c2O1
InChIInChI=1S/C19H16ClFO4/c1-19(14-7-6-12(20)9-15(14)21)24-16-4-2-3-13(18(16)25-19)11-5-8-17(22)23-10-11/h2-7,9,17,22H,8,10H2,1H3
InChIKeyKDSQLQDCZBWLKT-UHFFFAOYSA-N
XLogP4.25
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol?
The IUPAC name of 5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol (CID 166020825) is 5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol.
What is the SMILES notation for 5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol?
The canonical SMILES for 5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol is CC1(c2ccc(Cl)cc2F)Oc2cccc(C3=CCC(O)OC3)c2O1.
What is the InChIKey of 5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol?
The InChIKey is KDSQLQDCZBWLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFO4/c1-19(14-7-6-12(20)9-15(14)21)24-16-4-2-3-13(18(16)25-19)11-5-8-17(22)23-10-11/h2-7,9,17,22H,8,10H2,1H3.
What are the key properties of 5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol?
5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol has a molecular weight of 362.78 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol is sourced from PubChem (CID 166020825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).