2-benzhydryl-5-[(4-hydroxy-3-methoxyphenyl)methylamino]oxan-4-ol

C26H29NO4 — CID 86302813

IUPAC2-benzhydryl-5-[(4-hydroxy-3-methoxyphenyl)methylamino]oxan-4-ol
SMILESCOc1cc(CNC2COC(C(c3ccccc3)c3ccccc3)CC2O)ccc1O
InChIInChI=1S/C26H29NO4/c1-30-24-14-18(12-13-22(24)28)16-27-21-17-31-25(15-23(21)29)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-14,21,23,25-29H,15-17H2,1H3
InChIKeyHTGOQXHZORPGRQ-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.84
Rot. Bonds7

About 2-benzhydryl-5-[(4-hydroxy-3-methoxyphenyl)methylamino]oxan-4-ol

2-benzhydryl-5-[(4-hydroxy-3-methoxyphenyl)methylamino]oxan-4-ol (PubChem CID 86302813) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-benzhydryl-5-[(4-hydroxy-3-methoxyphenyl)methylamino]oxan-4-ol.

Molecular Properties

Compound Name2-benzhydryl-5-[(4-hydroxy-3-methoxyphenyl)methylamino]oxan-4-ol
PubChem CID86302813
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name2-benzhydryl-5-[(4-hydroxy-3-methoxyphenyl)methylamino]oxan-4-ol
SMILESCOc1cc(CNC2COC(C(c3ccccc3)c3ccccc3)CC2O)ccc1O
InChIInChI=1S/C26H29NO4/c1-30-24-14-18(12-13-22(24)28)16-27-21-17-31-25(15-23(21)29)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-14,21,23,25-29H,15-17H2,1H3
InChIKeyHTGOQXHZORPGRQ-UHFFFAOYSA-N
XLogP3.84
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-5-[(4-hydroxy-3-methoxyphenyl)methylamino]oxan-4-ol?
The IUPAC name of 2-benzhydryl-5-[(4-hydroxy-3-methoxyphenyl)methylamino]oxan-4-ol (CID 86302813) is 2-benzhydryl-5-[(4-hydroxy-3-methoxyphenyl)methylamino]oxan-4-ol.
What is the SMILES notation for 2-benzhydryl-5-[(4-hydroxy-3-methoxyphenyl)methylamino]oxan-4-ol?
The canonical SMILES for 2-benzhydryl-5-[(4-hydroxy-3-methoxyphenyl)methylamino]oxan-4-ol is COc1cc(CNC2COC(C(c3ccccc3)c3ccccc3)CC2O)ccc1O.
What is the InChIKey of 2-benzhydryl-5-[(4-hydroxy-3-methoxyphenyl)methylamino]oxan-4-ol?
The InChIKey is HTGOQXHZORPGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-30-24-14-18(12-13-22(24)28)16-27-21-17-31-25(15-23(21)29)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-14,21,23,25-29H,15-17H2,1H3.
What are the key properties of 2-benzhydryl-5-[(4-hydroxy-3-methoxyphenyl)methylamino]oxan-4-ol?
2-benzhydryl-5-[(4-hydroxy-3-methoxyphenyl)methylamino]oxan-4-ol has a molecular weight of 419.52 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-5-[(4-hydroxy-3-methoxyphenyl)methylamino]oxan-4-ol is sourced from PubChem (CID 86302813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).