[8-(3-hydroxypropoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-3-yl] N-phenylcarbamate

C28H26N2O5 — CID 167193025

About [8-(3-hydroxypropoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-3-yl] N-phenylcarbamate

[8-(3-hydroxypropoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-3-yl] N-phenylcarbamate (PubChem CID 167193025) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is [8-(3-hydroxypropoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-3-yl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [8-(3-hydroxypropoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-3-yl] N-phenylcarbamate
• PubChem CID: 167193025
• Molecular Formula: C28H26N2O5
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.18
• IUPAC Name: [8-(3-hydroxypropoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-3-yl] N-phenylcarbamate
• SMILES: CC1(C)c2cc(OCCCO)ccc2C(=O)c2c1[nH]c1cc(OC(=O)Nc3ccccc3)ccc21
• InChI: InChI=1S/C28H26N2O5/c1-28(2)22-15-18(34-14-6-13-31)9-11-20(22)25(32)24-21-12-10-19(16-23(21)30-26(24)28)35-27(33)29-17-7-4-3-5-8-17/h3-5,7-12,15-16,30-31H,6,13-14H2,1-2H3,(H,29,33)
• InChIKey: BGMXRZQXBALCMN-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 100.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-(3-hydroxypropoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-3-yl] N-phenylcarbamate?

The IUPAC name of [8-(3-hydroxypropoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-3-yl] N-phenylcarbamate (CID 167193025) is [8-(3-hydroxypropoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-3-yl] N-phenylcarbamate.

What is the SMILES notation for [8-(3-hydroxypropoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-3-yl] N-phenylcarbamate?

The canonical SMILES for [8-(3-hydroxypropoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-3-yl] N-phenylcarbamate is CC1(C)c2cc(OCCCO)ccc2C(=O)c2c1[nH]c1cc(OC(=O)Nc3ccccc3)ccc21.

What is the InChIKey of [8-(3-hydroxypropoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-3-yl] N-phenylcarbamate?

The InChIKey is BGMXRZQXBALCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-28(2)22-15-18(34-14-6-13-31)9-11-20(22)25(32)24-21-12-10-19(16-23(21)30-26(24)28)35-27(33)29-17-7-4-3-5-8-17/h3-5,7-12,15-16,30-31H,6,13-14H2,1-2H3,(H,29,33).

What are the key properties of [8-(3-hydroxypropoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-3-yl] N-phenylcarbamate?

[8-(3-hydroxypropoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-3-yl] N-phenylcarbamate has a molecular weight of 470.53 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(3-hydroxypropoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-3-yl] N-phenylcarbamate is sourced from PubChem (CID 167193025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).