[2-(2-chlorophenyl)-7-hydroxy-8-[(3R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] [(Z)-heptadec-11-enyl] carbonate

C39H52ClNO7 — CID 69298298

IUPAC[2-(2-chlorophenyl)-7-hydroxy-8-[(3R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] [(Z)-heptadec-11-enyl] carbonate
SMILESCCCCC/C=C\CCCCCCCCCCOC(=O)Oc1cc(O)c(C2CCN(C)C[C@@H]2O)c2oc(-c3ccccc3Cl)cc(=O)c12
InChIInChI=1S/C39H52ClNO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-46-39(45)48-35-26-31(42)36(29-22-23-41(2)27-33(29)44)38-37(35)32(43)25-34(47-38)28-20-17-18-21-30(28)40/h7-8,17-18,20-21,25-26,29,33,42,44H,3-6,9-16,19,22-24,27H2,1-2H3/b8-7-/t29?,33-/m0/s1
InChIKeyHWAOOKGJGFKBRU-UWWOCILWSA-N
MW682.30 g/mol
LogP9.76
Rot. Bonds18

About [2-(2-chlorophenyl)-7-hydroxy-8-[(3R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] [(Z)-heptadec-11-enyl] carbonate

[2-(2-chlorophenyl)-7-hydroxy-8-[(3R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] [(Z)-heptadec-11-enyl] carbonate (PubChem CID 69298298) has the molecular formula C39H52ClNO7 and a molecular weight of 682.30 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-7-hydroxy-8-[(3R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] [(Z)-heptadec-11-enyl] carbonate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-7-hydroxy-8-[(3R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] [(Z)-heptadec-11-enyl] carbonate
PubChem CID69298298
Molecular FormulaC39H52ClNO7
Molecular Weight682.30 g/mol
Exact Mass681.34
IUPAC Name[2-(2-chlorophenyl)-7-hydroxy-8-[(3R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] [(Z)-heptadec-11-enyl] carbonate
SMILESCCCCC/C=C\CCCCCCCCCCOC(=O)Oc1cc(O)c(C2CCN(C)C[C@@H]2O)c2oc(-c3ccccc3Cl)cc(=O)c12
InChIInChI=1S/C39H52ClNO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-46-39(45)48-35-26-31(42)36(29-22-23-41(2)27-33(29)44)38-37(35)32(43)25-34(47-38)28-20-17-18-21-30(28)40/h7-8,17-18,20-21,25-26,29,33,42,44H,3-6,9-16,19,22-24,27H2,1-2H3/b8-7-/t29?,33-/m0/s1
InChIKeyHWAOOKGJGFKBRU-UWWOCILWSA-N
XLogP9.76
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.30
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-7-hydroxy-8-[(3R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] [(Z)-heptadec-11-enyl] carbonate?
The IUPAC name of [2-(2-chlorophenyl)-7-hydroxy-8-[(3R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] [(Z)-heptadec-11-enyl] carbonate (CID 69298298) is [2-(2-chlorophenyl)-7-hydroxy-8-[(3R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] [(Z)-heptadec-11-enyl] carbonate.
What is the SMILES notation for [2-(2-chlorophenyl)-7-hydroxy-8-[(3R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] [(Z)-heptadec-11-enyl] carbonate?
The canonical SMILES for [2-(2-chlorophenyl)-7-hydroxy-8-[(3R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] [(Z)-heptadec-11-enyl] carbonate is CCCCC/C=C\CCCCCCCCCCOC(=O)Oc1cc(O)c(C2CCN(C)C[C@@H]2O)c2oc(-c3ccccc3Cl)cc(=O)c12.
What is the InChIKey of [2-(2-chlorophenyl)-7-hydroxy-8-[(3R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] [(Z)-heptadec-11-enyl] carbonate?
The InChIKey is HWAOOKGJGFKBRU-UWWOCILWSA-N. The full InChI is InChI=1S/C39H52ClNO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-46-39(45)48-35-26-31(42)36(29-22-23-41(2)27-33(29)44)38-37(35)32(43)25-34(47-38)28-20-17-18-21-30(28)40/h7-8,17-18,20-21,25-26,29,33,42,44H,3-6,9-16,19,22-24,27H2,1-2H3/b8-7-/t29?,33-/m0/s1.
What are the key properties of [2-(2-chlorophenyl)-7-hydroxy-8-[(3R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] [(Z)-heptadec-11-enyl] carbonate?
[2-(2-chlorophenyl)-7-hydroxy-8-[(3R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] [(Z)-heptadec-11-enyl] carbonate has a molecular weight of 682.30 g/mol, XLogP of 9.76, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-7-hydroxy-8-[(3R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] [(Z)-heptadec-11-enyl] carbonate is sourced from PubChem (CID 69298298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).