[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]methanone

C41H38N2O7 — CID 164740784

About [(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]methanone

[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]methanone (PubChem CID 164740784) has the molecular formula C41H38N2O7 and a molecular weight of 670.76 g/mol. Its IUPAC name is [(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]methanone.

Molecular Properties

• Compound Name: [(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]methanone
• PubChem CID: 164740784
• Molecular Formula: C41H38N2O7
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.27
• IUPAC Name: [(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]methanone
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)c2ccc(/C=C/c3ccc([N+](=O)[O-])cc3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H38N2O7/c1-48-38-22-16-33(17-23-38)41(32-6-4-3-5-7-32,34-18-24-39(49-2)25-19-34)50-28-36-26-37(44)27-42(36)40(45)31-14-10-29(11-15-31)8-9-30-12-20-35(21-13-30)43(46)47/h3-25,36-37,44H,26-28H2,1-2H3/b9-8+/t36-,37+/m0/s1
• InChIKey: YMKMABDFOCNTBE-PGVUOVTNSA-N
• XLogP: 7.37
• TPSA: 111.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]methanone?

The IUPAC name of [(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]methanone (CID 164740784) is [(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]methanone.

What is the SMILES notation for [(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]methanone?

The canonical SMILES for [(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]methanone is COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)c2ccc(/C=C/c3ccc([N+](=O)[O-])cc3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]methanone?

The InChIKey is YMKMABDFOCNTBE-PGVUOVTNSA-N. The full InChI is InChI=1S/C41H38N2O7/c1-48-38-22-16-33(17-23-38)41(32-6-4-3-5-7-32,34-18-24-39(49-2)25-19-34)50-28-36-26-37(44)27-42(36)40(45)31-14-10-29(11-15-31)8-9-30-12-20-35(21-13-30)43(46)47/h3-25,36-37,44H,26-28H2,1-2H3/b9-8+/t36-,37+/m0/s1.

What are the key properties of [(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]methanone?

[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]methanone has a molecular weight of 670.76 g/mol, XLogP of 7.37, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]methanone is sourced from PubChem (CID 164740784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).