8-[3-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]phenoxazin-3-one

C41H38N2O7 — CID 91165726

About 8-[3-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]phenoxazin-3-one

8-[3-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]phenoxazin-3-one (PubChem CID 91165726) has the molecular formula C41H38N2O7 and a molecular weight of 670.76 g/mol. Its IUPAC name is 8-[3-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]phenoxazin-3-one.

Molecular Properties

• Compound Name: 8-[3-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]phenoxazin-3-one
• PubChem CID: 91165726
• Molecular Formula: C41H38N2O7
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.27
• IUPAC Name: 8-[3-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]phenoxazin-3-one
• SMILES: COc1ccc(C(OCC2CC(O)CN2C(=O)CCc2ccc3oc4cc(=O)ccc-4nc3c2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H38N2O7/c1-47-34-15-10-29(11-16-34)41(28-6-4-3-5-7-28,30-12-17-35(48-2)18-13-30)49-26-31-23-33(45)25-43(31)40(46)21-9-27-8-20-38-37(22-27)42-36-19-14-32(44)24-39(36)50-38/h3-8,10-20,22,24,31,33,45H,9,21,23,25-26H2,1-2H3
• InChIKey: JXUGHIYOKFPBKE-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 111.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]phenoxazin-3-one?

The IUPAC name of 8-[3-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]phenoxazin-3-one (CID 91165726) is 8-[3-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]phenoxazin-3-one.

What is the SMILES notation for 8-[3-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]phenoxazin-3-one?

The canonical SMILES for 8-[3-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]phenoxazin-3-one is COc1ccc(C(OCC2CC(O)CN2C(=O)CCc2ccc3oc4cc(=O)ccc-4nc3c2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 8-[3-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]phenoxazin-3-one?

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

What are the key properties of 8-[3-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]phenoxazin-3-one?

8-[3-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]phenoxazin-3-one has a molecular weight of 670.76 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]phenoxazin-3-one is sourced from PubChem (CID 91165726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).