benzyl N-[3-[cyclopropyl-[4-hydroxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxochromen-3-yl]methyl]phenyl]carbamate

C34H37NO9 — CID 54718718

About benzyl N-[3-[cyclopropyl-[4-hydroxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxochromen-3-yl]methyl]phenyl]carbamate

benzyl N-[3-[cyclopropyl-[4-hydroxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxochromen-3-yl]methyl]phenyl]carbamate (PubChem CID 54718718) has the molecular formula C34H37NO9 and a molecular weight of 603.67 g/mol. Its IUPAC name is benzyl N-[3-[cyclopropyl-[4-hydroxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxochromen-3-yl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[cyclopropyl-[4-hydroxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxochromen-3-yl]methyl]phenyl]carbamate
• PubChem CID: 54718718
• Molecular Formula: C34H37NO9
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.25
• IUPAC Name: benzyl N-[3-[cyclopropyl-[4-hydroxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxochromen-3-yl]methyl]phenyl]carbamate
• SMILES: COCCOCCOCCOc1ccc2c(O)c(C(c3cccc(NC(=O)OCc4ccccc4)c3)C3CC3)c(=O)oc2c1
• InChI: InChI=1S/C34H37NO9/c1-39-14-15-40-16-17-41-18-19-42-27-12-13-28-29(21-27)44-33(37)31(32(28)36)30(24-10-11-24)25-8-5-9-26(20-25)35-34(38)43-22-23-6-3-2-4-7-23/h2-9,12-13,20-21,24,30,36H,10-11,14-19,22H2,1H3,(H,35,38)
• InChIKey: ZNBYIYBUPFPNRF-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 125.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[cyclopropyl-[4-hydroxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxochromen-3-yl]methyl]phenyl]carbamate?

The IUPAC name of benzyl N-[3-[cyclopropyl-[4-hydroxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxochromen-3-yl]methyl]phenyl]carbamate (CID 54718718) is benzyl N-[3-[cyclopropyl-[4-hydroxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxochromen-3-yl]methyl]phenyl]carbamate.

What is the SMILES notation for benzyl N-[3-[cyclopropyl-[4-hydroxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxochromen-3-yl]methyl]phenyl]carbamate?

The canonical SMILES for benzyl N-[3-[cyclopropyl-[4-hydroxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxochromen-3-yl]methyl]phenyl]carbamate is COCCOCCOCCOc1ccc2c(O)c(C(c3cccc(NC(=O)OCc4ccccc4)c3)C3CC3)c(=O)oc2c1.

What is the InChIKey of benzyl N-[3-[cyclopropyl-[4-hydroxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxochromen-3-yl]methyl]phenyl]carbamate?

The InChIKey is ZNBYIYBUPFPNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO9/c1-39-14-15-40-16-17-41-18-19-42-27-12-13-28-29(21-27)44-33(37)31(32(28)36)30(24-10-11-24)25-8-5-9-26(20-25)35-34(38)43-22-23-6-3-2-4-7-23/h2-9,12-13,20-21,24,30,36H,10-11,14-19,22H2,1H3,(H,35,38).

What are the key properties of benzyl N-[3-[cyclopropyl-[4-hydroxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxochromen-3-yl]methyl]phenyl]carbamate?

benzyl N-[3-[cyclopropyl-[4-hydroxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxochromen-3-yl]methyl]phenyl]carbamate has a molecular weight of 603.67 g/mol, XLogP of 5.85, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[cyclopropyl-[4-hydroxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxochromen-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 54718718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).