2-(3,4-difluorophenyl)-5,7-dihydroxy-3-(2-piperidin-1-ylethoxy)chromen-4-one

C22H21F2NO5 — CID 177252125

IUPAC2-(3,4-difluorophenyl)-5,7-dihydroxy-3-(2-piperidin-1-ylethoxy)chromen-4-one
SMILESO=c1c(OCCN2CCCCC2)c(-c2ccc(F)c(F)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C22H21F2NO5/c23-15-5-4-13(10-16(15)24)21-22(29-9-8-25-6-2-1-3-7-25)20(28)19-17(27)11-14(26)12-18(19)30-21/h4-5,10-12,26-27H,1-3,6-9H2
InChIKeyDTDRGSUKTNVGMH-UHFFFAOYSA-N
MW417.41 g/mol
LogP4.01
Rot. Bonds5

About 2-(3,4-difluorophenyl)-5,7-dihydroxy-3-(2-piperidin-1-ylethoxy)chromen-4-one

2-(3,4-difluorophenyl)-5,7-dihydroxy-3-(2-piperidin-1-ylethoxy)chromen-4-one (PubChem CID 177252125) has the molecular formula C22H21F2NO5 and a molecular weight of 417.41 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-5,7-dihydroxy-3-(2-piperidin-1-ylethoxy)chromen-4-one.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-5,7-dihydroxy-3-(2-piperidin-1-ylethoxy)chromen-4-one
PubChem CID177252125
Molecular FormulaC22H21F2NO5
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name2-(3,4-difluorophenyl)-5,7-dihydroxy-3-(2-piperidin-1-ylethoxy)chromen-4-one
SMILESO=c1c(OCCN2CCCCC2)c(-c2ccc(F)c(F)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C22H21F2NO5/c23-15-5-4-13(10-16(15)24)21-22(29-9-8-25-6-2-1-3-7-25)20(28)19-17(27)11-14(26)12-18(19)30-21/h4-5,10-12,26-27H,1-3,6-9H2
InChIKeyDTDRGSUKTNVGMH-UHFFFAOYSA-N
XLogP4.01
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-5,7-dihydroxy-3-(2-piperidin-1-ylethoxy)chromen-4-one?
The IUPAC name of 2-(3,4-difluorophenyl)-5,7-dihydroxy-3-(2-piperidin-1-ylethoxy)chromen-4-one (CID 177252125) is 2-(3,4-difluorophenyl)-5,7-dihydroxy-3-(2-piperidin-1-ylethoxy)chromen-4-one.
What is the SMILES notation for 2-(3,4-difluorophenyl)-5,7-dihydroxy-3-(2-piperidin-1-ylethoxy)chromen-4-one?
The canonical SMILES for 2-(3,4-difluorophenyl)-5,7-dihydroxy-3-(2-piperidin-1-ylethoxy)chromen-4-one is O=c1c(OCCN2CCCCC2)c(-c2ccc(F)c(F)c2)oc2cc(O)cc(O)c12.
What is the InChIKey of 2-(3,4-difluorophenyl)-5,7-dihydroxy-3-(2-piperidin-1-ylethoxy)chromen-4-one?
The InChIKey is DTDRGSUKTNVGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO5/c23-15-5-4-13(10-16(15)24)21-22(29-9-8-25-6-2-1-3-7-25)20(28)19-17(27)11-14(26)12-18(19)30-21/h4-5,10-12,26-27H,1-3,6-9H2.
What are the key properties of 2-(3,4-difluorophenyl)-5,7-dihydroxy-3-(2-piperidin-1-ylethoxy)chromen-4-one?
2-(3,4-difluorophenyl)-5,7-dihydroxy-3-(2-piperidin-1-ylethoxy)chromen-4-one has a molecular weight of 417.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-5,7-dihydroxy-3-(2-piperidin-1-ylethoxy)chromen-4-one is sourced from PubChem (CID 177252125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).