[2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate

C24H24ClNO6 — CID 134535683

IUPAC[2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate
SMILESCCC(=O)Oc1cc(O)c([C@H]2CCN(C)C[C@H]2O)c2oc(-c3ccccc3Cl)cc(=O)c12
InChIInChI=1S/C24H24ClNO6/c1-3-21(30)31-20-11-16(27)22(14-8-9-26(2)12-18(14)29)24-23(20)17(28)10-19(32-24)13-6-4-5-7-15(13)25/h4-7,10-11,14,18,27,29H,3,8-9,12H2,1-2H3/t14-,18+/m0/s1
InChIKeyUNOWUXJEDQOVFB-KBXCAEBGSA-N
MW457.91 g/mol
LogP3.91
Rot. Bonds4

About [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate

[2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate (PubChem CID 134535683) has the molecular formula C24H24ClNO6 and a molecular weight of 457.91 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate
PubChem CID134535683
Molecular FormulaC24H24ClNO6
Molecular Weight457.91 g/mol
Exact Mass457.13
IUPAC Name[2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate
SMILESCCC(=O)Oc1cc(O)c([C@H]2CCN(C)C[C@H]2O)c2oc(-c3ccccc3Cl)cc(=O)c12
InChIInChI=1S/C24H24ClNO6/c1-3-21(30)31-20-11-16(27)22(14-8-9-26(2)12-18(14)29)24-23(20)17(28)10-19(32-24)13-6-4-5-7-15(13)25/h4-7,10-11,14,18,27,29H,3,8-9,12H2,1-2H3/t14-,18+/m0/s1
InChIKeyUNOWUXJEDQOVFB-KBXCAEBGSA-N
XLogP3.91
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate?
The IUPAC name of [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate (CID 134535683) is [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate.
What is the SMILES notation for [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate?
The canonical SMILES for [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate is CCC(=O)Oc1cc(O)c([C@H]2CCN(C)C[C@H]2O)c2oc(-c3ccccc3Cl)cc(=O)c12.
What is the InChIKey of [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate?
The InChIKey is UNOWUXJEDQOVFB-KBXCAEBGSA-N. The full InChI is InChI=1S/C24H24ClNO6/c1-3-21(30)31-20-11-16(27)22(14-8-9-26(2)12-18(14)29)24-23(20)17(28)10-19(32-24)13-6-4-5-7-15(13)25/h4-7,10-11,14,18,27,29H,3,8-9,12H2,1-2H3/t14-,18+/m0/s1.
What are the key properties of [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate?
[2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate has a molecular weight of 457.91 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate is sourced from PubChem (CID 134535683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).