(Z)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]octadec-9-en-1-one

C44H61NO5 — CID 169033929

IUPAC(Z)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1C[C@H](O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C44H61NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-43(47)45-34-40(46)33-39(45)35-50-44(36-22-19-18-20-23-36,37-25-29-41(48-2)30-26-37)38-27-31-42(49-3)32-28-38/h11-12,18-20,22-23,25-32,39-40,46H,4-10,13-17,21,24,33-35H2,1-3H3/b12-11-/t39-,40+/m0/s1
InChIKeyXTFNFMXGQNUBSS-RMFMOICSSA-N
MW683.97 g/mol
LogP10.01
Rot. Bonds23

About (Z)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]octadec-9-en-1-one

(Z)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]octadec-9-en-1-one (PubChem CID 169033929) has the molecular formula C44H61NO5 and a molecular weight of 683.97 g/mol. Its IUPAC name is (Z)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]octadec-9-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]octadec-9-en-1-one
PubChem CID169033929
Molecular FormulaC44H61NO5
Molecular Weight683.97 g/mol
Exact Mass683.45
IUPAC Name(Z)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1C[C@H](O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C44H61NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-43(47)45-34-40(46)33-39(45)35-50-44(36-22-19-18-20-23-36,37-25-29-41(48-2)30-26-37)38-27-31-42(49-3)32-28-38/h11-12,18-20,22-23,25-32,39-40,46H,4-10,13-17,21,24,33-35H2,1-3H3/b12-11-/t39-,40+/m0/s1
InChIKeyXTFNFMXGQNUBSS-RMFMOICSSA-N
XLogP10.01
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.97
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]octadec-9-en-1-one?
The IUPAC name of (Z)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]octadec-9-en-1-one (CID 169033929) is (Z)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]octadec-9-en-1-one.
What is the SMILES notation for (Z)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]octadec-9-en-1-one?
The canonical SMILES for (Z)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]octadec-9-en-1-one is CCCCCCCC/C=C\CCCCCCCC(=O)N1C[C@H](O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of (Z)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]octadec-9-en-1-one?
The InChIKey is XTFNFMXGQNUBSS-RMFMOICSSA-N. The full InChI is InChI=1S/C44H61NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-43(47)45-34-40(46)33-39(45)35-50-44(36-22-19-18-20-23-36,37-25-29-41(48-2)30-26-37)38-27-31-42(49-3)32-28-38/h11-12,18-20,22-23,25-32,39-40,46H,4-10,13-17,21,24,33-35H2,1-3H3/b12-11-/t39-,40+/m0/s1.
What are the key properties of (Z)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]octadec-9-en-1-one?
(Z)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]octadec-9-en-1-one has a molecular weight of 683.97 g/mol, XLogP of 10.01, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]octadec-9-en-1-one is sourced from PubChem (CID 169033929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).