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

C48H71NO5 — CID 67961689

IUPAC1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]docosan-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)CC1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C48H71NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-47(51)49-38-44(50)37-43(49)39-54-48(40-26-23-22-24-27-40,41-29-33-45(52-2)34-30-41)42-31-35-46(53-3)36-32-42/h22-24,26-27,29-36,43-44,50H,4-21,25,28,37-39H2,1-3H3/t43?,44-/m1/s1
InChIKeyAZLJLCHBQPEBHR-JXDVSCHGSA-N
MW742.10 g/mol
LogP11.80
Rot. Bonds28

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

1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]docosan-1-one (PubChem CID 67961689) has the molecular formula C48H71NO5 and a molecular weight of 742.10 g/mol. Its IUPAC name is 1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]docosan-1-one.

Molecular Properties

Compound Name1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]docosan-1-one
PubChem CID67961689
Molecular FormulaC48H71NO5
Molecular Weight742.10 g/mol
Exact Mass741.53
IUPAC Name1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]docosan-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)CC1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C48H71NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-47(51)49-38-44(50)37-43(49)39-54-48(40-26-23-22-24-27-40,41-29-33-45(52-2)34-30-41)42-31-35-46(53-3)36-32-42/h22-24,26-27,29-36,43-44,50H,4-21,25,28,37-39H2,1-3H3/t43?,44-/m1/s1
InChIKeyAZLJLCHBQPEBHR-JXDVSCHGSA-N
XLogP11.80
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.10
LogP ≤ 511.80
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-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]docosan-1-one?
The IUPAC name of 1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]docosan-1-one (CID 67961689) is 1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]docosan-1-one.
What is the SMILES notation for 1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]docosan-1-one?
The canonical SMILES for 1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]docosan-1-one is CCCCCCCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)CC1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]docosan-1-one?
The InChIKey is AZLJLCHBQPEBHR-JXDVSCHGSA-N. The full InChI is InChI=1S/C48H71NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-47(51)49-38-44(50)37-43(49)39-54-48(40-26-23-22-24-27-40,41-29-33-45(52-2)34-30-41)42-31-35-46(53-3)36-32-42/h22-24,26-27,29-36,43-44,50H,4-21,25,28,37-39H2,1-3H3/t43?,44-/m1/s1.
What are the key properties of 1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]docosan-1-one?
1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]docosan-1-one has a molecular weight of 742.10 g/mol, XLogP of 11.80, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]docosan-1-one is sourced from PubChem (CID 67961689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).