1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one

C42H59NO5 — CID 166590709

IUPAC1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C42H59NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-41(45)43-32-38(44)31-37(43)33-48-42(34-20-17-16-18-21-34,35-23-27-39(46-2)28-24-35)36-25-29-40(47-3)30-26-36/h16-18,20-21,23-30,37-38,44H,4-15,19,22,31-33H2,1-3H3/t37-,38+/m0/s1
InChIKeyHQJJJVNWSFZSME-QPPIDDCLSA-N
MW657.94 g/mol
LogP9.46
Rot. Bonds22

About 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one

1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one (PubChem CID 166590709) has the molecular formula C42H59NO5 and a molecular weight of 657.94 g/mol. Its IUPAC name is 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one
PubChem CID166590709
Molecular FormulaC42H59NO5
Molecular Weight657.94 g/mol
Exact Mass657.44
IUPAC Name1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C42H59NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-41(45)43-32-38(44)31-37(43)33-48-42(34-20-17-16-18-21-34,35-23-27-39(46-2)28-24-35)36-25-29-40(47-3)30-26-36/h16-18,20-21,23-30,37-38,44H,4-15,19,22,31-33H2,1-3H3/t37-,38+/m0/s1
InChIKeyHQJJJVNWSFZSME-QPPIDDCLSA-N
XLogP9.46
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.94
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one?
The IUPAC name of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one (CID 166590709) is 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one?
The canonical SMILES for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one?
The InChIKey is HQJJJVNWSFZSME-QPPIDDCLSA-N. The full InChI is InChI=1S/C42H59NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-41(45)43-32-38(44)31-37(43)33-48-42(34-20-17-16-18-21-34,35-23-27-39(46-2)28-24-35)36-25-29-40(47-3)30-26-36/h16-18,20-21,23-30,37-38,44H,4-15,19,22,31-33H2,1-3H3/t37-,38+/m0/s1.
What are the key properties of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one?
1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one has a molecular weight of 657.94 g/mol, XLogP of 9.46, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexadecan-1-one is sourced from PubChem (CID 166590709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).