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

C28H26N2O5 — CID 167193025

IUPAC[8-(3-hydroxypropoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-3-yl] N-phenylcarbamate
SMILESCC1(C)c2cc(OCCCO)ccc2C(=O)c2c1[nH]c1cc(OC(=O)Nc3ccccc3)ccc21
InChIInChI=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)
InChIKeyBGMXRZQXBALCMN-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.41
Rot. Bonds6

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 CID167193025
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name[8-(3-hydroxypropoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-3-yl] N-phenylcarbamate
SMILESCC1(C)c2cc(OCCCO)ccc2C(=O)c2c1[nH]c1cc(OC(=O)Nc3ccccc3)ccc21
InChIInChI=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)
InChIKeyBGMXRZQXBALCMN-UHFFFAOYSA-N
XLogP5.41
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).