[2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane

C23H27ClNO7P — CID 145191669

IUPAC[2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane
SMILESCC.CN1CCC(c2c(O)cc(OP(O)O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIInChI=1S/C21H21ClNO7P.C2H6/c1-23-7-6-12(16(26)10-23)19-14(24)9-18(30-31(27)28)20-15(25)8-17(29-21(19)20)11-4-2-3-5-13(11)22;1-2/h2-5,8-9,12,16,24,26-28H,6-7,10H2,1H3;1-2H3
InChIKeyFPWIOCCKBWNHHJ-UHFFFAOYSA-N
MW495.90 g/mol
LogP4.22
Rot. Bonds4

About [2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane

[2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane (PubChem CID 145191669) has the molecular formula C23H27ClNO7P and a molecular weight of 495.90 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane
PubChem CID145191669
Molecular FormulaC23H27ClNO7P
Molecular Weight495.90 g/mol
Exact Mass495.12
IUPAC Name[2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane
SMILESCC.CN1CCC(c2c(O)cc(OP(O)O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIInChI=1S/C21H21ClNO7P.C2H6/c1-23-7-6-12(16(26)10-23)19-14(24)9-18(30-31(27)28)20-15(25)8-17(29-21(19)20)11-4-2-3-5-13(11)22;1-2/h2-5,8-9,12,16,24,26-28H,6-7,10H2,1H3;1-2H3
InChIKeyFPWIOCCKBWNHHJ-UHFFFAOYSA-N
XLogP4.22
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.90
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate
CID 134535683
[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
[(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite
CID 138599434
[2-(2-chloro-3-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate
CID 161143826
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-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate
CID 122700831
2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-6-methylchromen-4-one
CID 153379576
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

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane?
The IUPAC name of [2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane (CID 145191669) is [2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane.
What is the SMILES notation for [2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane?
The canonical SMILES for [2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane is CC.CN1CCC(c2c(O)cc(OP(O)O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1.
What is the InChIKey of [2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane?
The InChIKey is FPWIOCCKBWNHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClNO7P.C2H6/c1-23-7-6-12(16(26)10-23)19-14(24)9-18(30-31(27)28)20-15(25)8-17(29-21(19)20)11-4-2-3-5-13(11)22;1-2/h2-5,8-9,12,16,24,26-28H,6-7,10H2,1H3;1-2H3.
What are the key properties of [2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane?
[2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane has a molecular weight of 495.90 g/mol, XLogP of 4.22, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane is sourced from PubChem (CID 145191669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).