[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-6-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate

C21H21ClNO8P — CID 159856663

IUPAC[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-6-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate
SMILES[2H]C1CC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(OP(=O)(O)O)CN1C
InChIInChI=1S/C21H21ClNO8P/c1-23-7-6-12(18(10-23)31-32(27,28)29)19-14(24)8-15(25)20-16(26)9-17(30-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,18,24-25H,6-7,10H2,1H3,(H2,27,28,29)/i7D
InChIKeyNQPQYVJGRPVZDF-WHRKIXHSSA-N
MW482.83 g/mol
LogP3.42
Rot. Bonds4

About [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-6-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate

[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-6-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate (PubChem CID 159856663) has the molecular formula C21H21ClNO8P and a molecular weight of 482.83 g/mol. Its IUPAC name is [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-6-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-6-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate
PubChem CID159856663
Molecular FormulaC21H21ClNO8P
Molecular Weight482.83 g/mol
Exact Mass482.08
IUPAC Name[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-6-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate
SMILES[2H]C1CC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(OP(=O)(O)O)CN1C
InChIInChI=1S/C21H21ClNO8P/c1-23-7-6-12(18(10-23)31-32(27,28)29)19-14(24)8-15(25)20-16(26)9-17(30-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,18,24-25H,6-7,10H2,1H3,(H2,27,28,29)/i7D
InChIKeyNQPQYVJGRPVZDF-WHRKIXHSSA-N
XLogP3.42
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.83
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate
CID 159856660
[(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite
CID 138599434
8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 153449250
[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-aminoacetate
CID 142354990
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)-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
trans-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (1S,3S)-3-aminocyclohexane-1-carboxylate
CID 156840271
[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate
CID 175710224
2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one
CID 123219911
(2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid
CID 66933768
[2-(2-chlorophenyl)-6-deuterio-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate
CID 161143825

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-6-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate?
The IUPAC name of [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-6-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate (CID 159856663) is [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-6-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate.
What is the SMILES notation for [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-6-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate?
The canonical SMILES for [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-6-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate is [2H]C1CC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(OP(=O)(O)O)CN1C.
What is the InChIKey of [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-6-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate?
The InChIKey is NQPQYVJGRPVZDF-WHRKIXHSSA-N. The full InChI is InChI=1S/C21H21ClNO8P/c1-23-7-6-12(18(10-23)31-32(27,28)29)19-14(24)8-15(25)20-16(26)9-17(30-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,18,24-25H,6-7,10H2,1H3,(H2,27,28,29)/i7D.
What are the key properties of [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-6-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate?
[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-6-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate has a molecular weight of 482.83 g/mol, XLogP of 3.42, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-6-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate is sourced from PubChem (CID 159856663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).