3-oxo-3-[3-(6-propyl-9H-carbazol-2-yl)pentan-3-yloxy]propanoic acid

C23H27NO4 — CID 54075150

IUPAC3-oxo-3-[3-(6-propyl-9H-carbazol-2-yl)pentan-3-yloxy]propanoic acid
SMILESCCCc1ccc2[nH]c3cc(C(CC)(CC)OC(=O)CC(=O)O)ccc3c2c1
InChIInChI=1S/C23H27NO4/c1-4-7-15-8-11-19-18(12-15)17-10-9-16(13-20(17)24-19)23(5-2,6-3)28-22(27)14-21(25)26/h8-13,24H,4-7,14H2,1-3H3,(H,25,26)
InChIKeyMJECPIDXMOWEGX-UHFFFAOYSA-N
MW381.47 g/mol
LogP5.31
Rot. Bonds8

About 3-oxo-3-[3-(6-propyl-9H-carbazol-2-yl)pentan-3-yloxy]propanoic acid

3-oxo-3-[3-(6-propyl-9H-carbazol-2-yl)pentan-3-yloxy]propanoic acid (PubChem CID 54075150) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 3-oxo-3-[3-(6-propyl-9H-carbazol-2-yl)pentan-3-yloxy]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[3-(6-propyl-9H-carbazol-2-yl)pentan-3-yloxy]propanoic acid
PubChem CID54075150
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name3-oxo-3-[3-(6-propyl-9H-carbazol-2-yl)pentan-3-yloxy]propanoic acid
SMILESCCCc1ccc2[nH]c3cc(C(CC)(CC)OC(=O)CC(=O)O)ccc3c2c1
InChIInChI=1S/C23H27NO4/c1-4-7-15-8-11-19-18(12-15)17-10-9-16(13-20(17)24-19)23(5-2,6-3)28-22(27)14-21(25)26/h8-13,24H,4-7,14H2,1-3H3,(H,25,26)
InChIKeyMJECPIDXMOWEGX-UHFFFAOYSA-N
XLogP5.31
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[3-(6-propyl-9H-carbazol-2-yl)pentan-3-yloxy]propanoic acid?
The IUPAC name of 3-oxo-3-[3-(6-propyl-9H-carbazol-2-yl)pentan-3-yloxy]propanoic acid (CID 54075150) is 3-oxo-3-[3-(6-propyl-9H-carbazol-2-yl)pentan-3-yloxy]propanoic acid.
What is the SMILES notation for 3-oxo-3-[3-(6-propyl-9H-carbazol-2-yl)pentan-3-yloxy]propanoic acid?
The canonical SMILES for 3-oxo-3-[3-(6-propyl-9H-carbazol-2-yl)pentan-3-yloxy]propanoic acid is CCCc1ccc2[nH]c3cc(C(CC)(CC)OC(=O)CC(=O)O)ccc3c2c1.
What is the InChIKey of 3-oxo-3-[3-(6-propyl-9H-carbazol-2-yl)pentan-3-yloxy]propanoic acid?
The InChIKey is MJECPIDXMOWEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-4-7-15-8-11-19-18(12-15)17-10-9-16(13-20(17)24-19)23(5-2,6-3)28-22(27)14-21(25)26/h8-13,24H,4-7,14H2,1-3H3,(H,25,26).
What are the key properties of 3-oxo-3-[3-(6-propyl-9H-carbazol-2-yl)pentan-3-yloxy]propanoic acid?
3-oxo-3-[3-(6-propyl-9H-carbazol-2-yl)pentan-3-yloxy]propanoic acid has a molecular weight of 381.47 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[3-(6-propyl-9H-carbazol-2-yl)pentan-3-yloxy]propanoic acid is sourced from PubChem (CID 54075150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).