2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one

C22H22ClNO5 — CID 89261865

IUPAC2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one
SMILESCC(CO)C1NCCC1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3Cl)oc12
InChIInChI=1S/C22H22ClNO5/c1-11(10-25)21-13(6-7-24-21)19-15(26)8-16(27)20-17(28)9-18(29-22(19)20)12-4-2-3-5-14(12)23/h2-5,8-9,11,13,21,24-27H,6-7,10H2,1H3
InChIKeyXLDULNWAPIGDDG-UHFFFAOYSA-N
MW415.87 g/mol
LogP3.60
Rot. Bonds4

About 2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one

2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one (PubChem CID 89261865) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one
PubChem CID89261865
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one
SMILESCC(CO)C1NCCC1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3Cl)oc12
InChIInChI=1S/C22H22ClNO5/c1-11(10-25)21-13(6-7-24-21)19-15(26)8-16(27)20-17(28)9-18(29-22(19)20)12-4-2-3-5-14(12)23/h2-5,8-9,11,13,21,24-27H,6-7,10H2,1H3
InChIKeyXLDULNWAPIGDDG-UHFFFAOYSA-N
XLogP3.60
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one?
The IUPAC name of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one (CID 89261865) is 2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one.
What is the SMILES notation for 2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one?
The canonical SMILES for 2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one is CC(CO)C1NCCC1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3Cl)oc12.
What is the InChIKey of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one?
The InChIKey is XLDULNWAPIGDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5/c1-11(10-25)21-13(6-7-24-21)19-15(26)8-16(27)20-17(28)9-18(29-22(19)20)12-4-2-3-5-14(12)23/h2-5,8-9,11,13,21,24-27H,6-7,10H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one?
2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one has a molecular weight of 415.87 g/mol, XLogP of 3.60, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one is sourced from PubChem (CID 89261865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).