[2-(2-chlorophenyl)-5-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate

C25H29ClNO8P — CID 122700831

IUPAC[2-(2-chlorophenyl)-5-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1cc(O)c2c(=O)cc(-c3ccccc3Cl)oc2c1C1CCN(C)CC1O
InChIInChI=1S/C25H29ClNO8P/c1-4-32-36(31,33-5-2)35-22-13-19(29)24-18(28)12-21(15-8-6-7-9-17(15)26)34-25(24)23(22)16-10-11-27(3)14-20(16)30/h6-9,12-13,16,20,29-30H,4-5,10-11,14H2,1-3H3
InChIKeyIQLRZMGXPCYGIJ-UHFFFAOYSA-N
MW537.93 g/mol
LogP5.16
Rot. Bonds8

About [2-(2-chlorophenyl)-5-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate

[2-(2-chlorophenyl)-5-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate (PubChem CID 122700831) has the molecular formula C25H29ClNO8P and a molecular weight of 537.93 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-5-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-5-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate
PubChem CID122700831
Molecular FormulaC25H29ClNO8P
Molecular Weight537.93 g/mol
Exact Mass537.13
IUPAC Name[2-(2-chlorophenyl)-5-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1cc(O)c2c(=O)cc(-c3ccccc3Cl)oc2c1C1CCN(C)CC1O
InChIInChI=1S/C25H29ClNO8P/c1-4-32-36(31,33-5-2)35-22-13-19(29)24-18(28)12-21(15-8-6-7-9-17(15)26)34-25(24)23(22)16-10-11-27(3)14-20(16)30/h6-9,12-13,16,20,29-30H,4-5,10-11,14H2,1-3H3
InChIKeyIQLRZMGXPCYGIJ-UHFFFAOYSA-N
XLogP5.16
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.93
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] phosphate
CID 146669223
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
CID 5287969
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;methane
CID 56676302
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;2-(2-chlorophenyl)-7-dimethylphosphoryloxy-8-[(3S,4R)-3-dimethylphosphoryloxy-1-methylpiperidin-4-yl]-5-hydroxychromen-4-one;methane
CID 159799145
2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane
CID 159655946
[2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate
CID 134535683
[2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane
CID 145191669
[2-(2-chlorophenyl)-6-deuterio-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate
CID 161143825
2-(2-chlorophenyl)-6-deuterio-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one
CID 157358382
[2-(2-chloro-5-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate
CID 161143837
[2-(2-chloro-3-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate
CID 161143826
[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] (2S)-2-(aminomethyl)piperidine-1-carboxylate
CID 156840316

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-5-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate?
The IUPAC name of [2-(2-chlorophenyl)-5-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate (CID 122700831) is [2-(2-chlorophenyl)-5-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate.
What is the SMILES notation for [2-(2-chlorophenyl)-5-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate?
The canonical SMILES for [2-(2-chlorophenyl)-5-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate is CCOP(=O)(OCC)Oc1cc(O)c2c(=O)cc(-c3ccccc3Cl)oc2c1C1CCN(C)CC1O.
What is the InChIKey of [2-(2-chlorophenyl)-5-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate?
The InChIKey is IQLRZMGXPCYGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClNO8P/c1-4-32-36(31,33-5-2)35-22-13-19(29)24-18(28)12-21(15-8-6-7-9-17(15)26)34-25(24)23(22)16-10-11-27(3)14-20(16)30/h6-9,12-13,16,20,29-30H,4-5,10-11,14H2,1-3H3.
What are the key properties of [2-(2-chlorophenyl)-5-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate?
[2-(2-chlorophenyl)-5-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate has a molecular weight of 537.93 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-5-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate is sourced from PubChem (CID 122700831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).