[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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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).