3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid

C24H22N2O5 — CID 66835027

IUPAC3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid
SMILESCC1(C)c2ccc(OCCOCCC(=O)O)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C24H22N2O5/c1-24(2)18-6-4-15(31-10-9-30-8-7-20(27)28)12-17(18)22(29)21-16-5-3-14(13-25)11-19(16)26-23(21)24/h3-6,11-12,26H,7-10H2,1-2H3,(H,27,28)
InChIKeyOFYJSKXCMNBHBW-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.78
Rot. Bonds7

About 3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid

3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid (PubChem CID 66835027) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid
PubChem CID66835027
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid
SMILESCC1(C)c2ccc(OCCOCCC(=O)O)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C24H22N2O5/c1-24(2)18-6-4-15(31-10-9-30-8-7-20(27)28)12-17(18)22(29)21-16-5-3-14(13-25)11-19(16)26-23(21)24/h3-6,11-12,26H,7-10H2,1-2H3,(H,27,28)
InChIKeyOFYJSKXCMNBHBW-UHFFFAOYSA-N
XLogP3.78
TPSA112.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
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 3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid (CID 66835027) is 3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid is CC1(C)c2ccc(OCCOCCC(=O)O)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid?
The InChIKey is OFYJSKXCMNBHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-24(2)18-6-4-15(31-10-9-30-8-7-20(27)28)12-17(18)22(29)21-16-5-3-14(13-25)11-19(16)26-23(21)24/h3-6,11-12,26H,7-10H2,1-2H3,(H,27,28).
What are the key properties of 3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid?
3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid has a molecular weight of 418.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid is sourced from PubChem (CID 66835027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).