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

C40H55NO5 — CID 169033920

IUPAC1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C40H55NO5/c1-4-5-6-7-8-9-10-11-12-13-17-20-39(43)41-30-36(42)29-35(41)31-46-40(32-18-15-14-16-19-32,33-21-25-37(44-2)26-22-33)34-23-27-38(45-3)28-24-34/h14-16,18-19,21-28,35-36,42H,4-13,17,20,29-31H2,1-3H3/t35-,36+/m0/s1
InChIKeyOEQSOUNVJBBFQE-MPQUPPDSSA-N
MW629.88 g/mol
LogP8.68
Rot. Bonds20

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

1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tetradecan-1-one (PubChem CID 169033920) has the molecular formula C40H55NO5 and a molecular weight of 629.88 g/mol. Its IUPAC name is 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tetradecan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tetradecan-1-one
PubChem CID169033920
Molecular FormulaC40H55NO5
Molecular Weight629.88 g/mol
Exact Mass629.41
IUPAC Name1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C40H55NO5/c1-4-5-6-7-8-9-10-11-12-13-17-20-39(43)41-30-36(42)29-35(41)31-46-40(32-18-15-14-16-19-32,33-21-25-37(44-2)26-22-33)34-23-27-38(45-3)28-24-34/h14-16,18-19,21-28,35-36,42H,4-13,17,20,29-31H2,1-3H3/t35-,36+/m0/s1
InChIKeyOEQSOUNVJBBFQE-MPQUPPDSSA-N
XLogP8.68
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.88
LogP ≤ 58.68
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]tetradecan-1-one?
The IUPAC name of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tetradecan-1-one (CID 169033920) is 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tetradecan-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tetradecan-1-one?
The canonical SMILES for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tetradecan-1-one is CCCCCCCCCCCCCC(=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]tetradecan-1-one?
The InChIKey is OEQSOUNVJBBFQE-MPQUPPDSSA-N. The full InChI is InChI=1S/C40H55NO5/c1-4-5-6-7-8-9-10-11-12-13-17-20-39(43)41-30-36(42)29-35(41)31-46-40(32-18-15-14-16-19-32,33-21-25-37(44-2)26-22-33)34-23-27-38(45-3)28-24-34/h14-16,18-19,21-28,35-36,42H,4-13,17,20,29-31H2,1-3H3/t35-,36+/m0/s1.
What are the key properties of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tetradecan-1-one?
1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]tetradecan-1-one has a molecular weight of 629.88 g/mol, XLogP of 8.68, 20 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]tetradecan-1-one is sourced from PubChem (CID 169033920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).