[(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite

C21H21ClNO7P — CID 138599434

IUPAC[(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite
SMILESCN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](OP(O)O)C1
InChIInChI=1S/C21H21ClNO7P/c1-23-7-6-12(18(10-23)30-31(27)28)19-14(24)8-15(25)20-16(26)9-17(29-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,18,24-25,27-28H,6-7,10H2,1H3/t12?,18-/m1/s1
InChIKeyDBNHCRLGSYHYRK-VMHBGOFLSA-N
MW465.83 g/mol
LogP3.54
Rot. Bonds4

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

[(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite (PubChem CID 138599434) has the molecular formula C21H21ClNO7P and a molecular weight of 465.83 g/mol. Its IUPAC name is [(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite.

Molecular Properties

Compound Name[(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite
PubChem CID138599434
Molecular FormulaC21H21ClNO7P
Molecular Weight465.83 g/mol
Exact Mass465.07
IUPAC Name[(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite
SMILESCN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](OP(O)O)C1
InChIInChI=1S/C21H21ClNO7P/c1-23-7-6-12(18(10-23)30-31(27)28)19-14(24)8-15(25)20-16(26)9-17(29-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,18,24-25,27-28H,6-7,10H2,1H3/t12?,18-/m1/s1
InChIKeyDBNHCRLGSYHYRK-VMHBGOFLSA-N
XLogP3.54
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.83
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite?
The IUPAC name of [(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite (CID 138599434) is [(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite.
What is the SMILES notation for [(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite?
The canonical SMILES for [(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite is CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](OP(O)O)C1.
What is the InChIKey of [(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite?
The InChIKey is DBNHCRLGSYHYRK-VMHBGOFLSA-N. The full InChI is InChI=1S/C21H21ClNO7P/c1-23-7-6-12(18(10-23)30-31(27)28)19-14(24)8-15(25)20-16(26)9-17(29-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,18,24-25,27-28H,6-7,10H2,1H3/t12?,18-/m1/s1.
What are the key properties of [(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite?
[(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite has a molecular weight of 465.83 g/mol, XLogP of 3.54, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite is sourced from PubChem (CID 138599434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).