[4-[(2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate

C32H38N2O5 — CID 67726397

IUPAC[4-[(2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate
SMILESC[C@@H](C(O)c1ccc(OC(=O)c2ccc(CN3CCOCC3)cc2)cc1)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C32H38N2O5/c1-24(34-17-15-32(37,16-18-34)28-5-3-2-4-6-28)30(35)26-11-13-29(14-12-26)39-31(36)27-9-7-25(8-10-27)23-33-19-21-38-22-20-33/h2-14,24,30,35,37H,15-23H2,1H3/t24-,30?/m0/s1
InChIKeyDBHRHUYQDLLURH-YJJLJQPASA-N
MW530.67 g/mol
LogP4.14
Rot. Bonds8

About [4-[(2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate

[4-[(2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate (PubChem CID 67726397) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is [4-[(2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Name[4-[(2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate
PubChem CID67726397
Molecular FormulaC32H38N2O5
Molecular Weight530.67 g/mol
Exact Mass530.28
IUPAC Name[4-[(2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate
SMILESC[C@@H](C(O)c1ccc(OC(=O)c2ccc(CN3CCOCC3)cc2)cc1)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C32H38N2O5/c1-24(34-17-15-32(37,16-18-34)28-5-3-2-4-6-28)30(35)26-11-13-29(14-12-26)39-31(36)27-9-7-25(8-10-27)23-33-19-21-38-22-20-33/h2-14,24,30,35,37H,15-23H2,1H3/t24-,30?/m0/s1
InChIKeyDBHRHUYQDLLURH-YJJLJQPASA-N
XLogP4.14
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.14
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 [4-[(2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate?
The IUPAC name of [4-[(2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate (CID 67726397) is [4-[(2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate.
What is the SMILES notation for [4-[(2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate?
The canonical SMILES for [4-[(2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate is C[C@@H](C(O)c1ccc(OC(=O)c2ccc(CN3CCOCC3)cc2)cc1)N1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of [4-[(2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate?
The InChIKey is DBHRHUYQDLLURH-YJJLJQPASA-N. The full InChI is InChI=1S/C32H38N2O5/c1-24(34-17-15-32(37,16-18-34)28-5-3-2-4-6-28)30(35)26-11-13-29(14-12-26)39-31(36)27-9-7-25(8-10-27)23-33-19-21-38-22-20-33/h2-14,24,30,35,37H,15-23H2,1H3/t24-,30?/m0/s1.
What are the key properties of [4-[(2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate?
[4-[(2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate has a molecular weight of 530.67 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 67726397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).