4-hydroxy-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C25H26N2O5 — CID 134376134

IUPAC4-hydroxy-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC(C)(O)OCCCOc1ccc2c(c1)C(C)(C)c1[nH]c3c(O)c(C#N)ccc3c1C2=O
InChIInChI=1S/C25H26N2O5/c1-24(2)18-12-15(31-10-5-11-32-25(3,4)30)7-9-16(18)22(29)19-17-8-6-14(13-26)21(28)20(17)27-23(19)24/h6-9,12,27-28,30H,5,10-11H2,1-4H3
InChIKeyHDYQZHIPVSWUQZ-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.13
Rot. Bonds6

About 4-hydroxy-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

4-hydroxy-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 134376134) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-hydroxy-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID134376134
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name4-hydroxy-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC(C)(O)OCCCOc1ccc2c(c1)C(C)(C)c1[nH]c3c(O)c(C#N)ccc3c1C2=O
InChIInChI=1S/C25H26N2O5/c1-24(2)18-12-15(31-10-5-11-32-25(3,4)30)7-9-16(18)22(29)19-17-8-6-14(13-26)21(28)20(17)27-23(19)24/h6-9,12,27-28,30H,5,10-11H2,1-4H3
InChIKeyHDYQZHIPVSWUQZ-UHFFFAOYSA-N
XLogP4.13
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 134376008
8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-4-(trifluoromethyl)-5H-benzo[b]carbazole-3-carbonitrile
CID 134375489
3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid
CID 66834805
4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 167193761
8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile
CID 66835106
8-(2-methoxyethoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834055
N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide
CID 54586751
3,4-diamino-8-methoxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one
CID 70194627
tert-butyl N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylsulfamoyl]carbamate
CID 66834149
5-methoxy-2,2-dimethyl-9-oxo-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene-14-carbonitrile
CID 66835051
8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66833887
8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834283

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 4-hydroxy-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 134376134) is 4-hydroxy-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 4-hydroxy-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 4-hydroxy-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CC(C)(O)OCCCOc1ccc2c(c1)C(C)(C)c1[nH]c3c(O)c(C#N)ccc3c1C2=O.
What is the InChIKey of 4-hydroxy-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is HDYQZHIPVSWUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-24(2)18-12-15(31-10-5-11-32-25(3,4)30)7-9-16(18)22(29)19-17-8-6-14(13-26)21(28)20(17)27-23(19)24/h6-9,12,27-28,30H,5,10-11H2,1-4H3.
What are the key properties of 4-hydroxy-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
4-hydroxy-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 434.49 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 134376134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).