2-(3-formyl-9-octylcarbazol-2-yl)oxyacetic acid

C23H27NO4 — CID 56666199

IUPAC2-(3-formyl-9-octylcarbazol-2-yl)oxyacetic acid
SMILESCCCCCCCCn1c2ccccc2c2cc(C=O)c(OCC(=O)O)cc21
InChIInChI=1S/C23H27NO4/c1-2-3-4-5-6-9-12-24-20-11-8-7-10-18(20)19-13-17(15-25)22(14-21(19)24)28-16-23(26)27/h7-8,10-11,13-15H,2-6,9,12,16H2,1H3,(H,26,27)
InChIKeyNKJRLYBQJCAGMI-UHFFFAOYSA-N
MW381.47 g/mol
LogP5.43
Rot. Bonds11

About 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetic acid

2-(3-formyl-9-octylcarbazol-2-yl)oxyacetic acid (PubChem CID 56666199) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(3-formyl-9-octylcarbazol-2-yl)oxyacetic acid
PubChem CID56666199
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-(3-formyl-9-octylcarbazol-2-yl)oxyacetic acid
SMILESCCCCCCCCn1c2ccccc2c2cc(C=O)c(OCC(=O)O)cc21
InChIInChI=1S/C23H27NO4/c1-2-3-4-5-6-9-12-24-20-11-8-7-10-18(20)19-13-17(15-25)22(14-21(19)24)28-16-23(26)27/h7-8,10-11,13-15H,2-6,9,12,16H2,1H3,(H,26,27)
InChIKeyNKJRLYBQJCAGMI-UHFFFAOYSA-N
XLogP5.43
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetic acid?
The IUPAC name of 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetic acid (CID 56666199) is 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetic acid.
What is the SMILES notation for 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetic acid?
The canonical SMILES for 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetic acid is CCCCCCCCn1c2ccccc2c2cc(C=O)c(OCC(=O)O)cc21.
What is the InChIKey of 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetic acid?
The InChIKey is NKJRLYBQJCAGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-2-3-4-5-6-9-12-24-20-11-8-7-10-18(20)19-13-17(15-25)22(14-21(19)24)28-16-23(26)27/h7-8,10-11,13-15H,2-6,9,12,16H2,1H3,(H,26,27).
What are the key properties of 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetic acid?
2-(3-formyl-9-octylcarbazol-2-yl)oxyacetic acid has a molecular weight of 381.47 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetic acid is sourced from PubChem (CID 56666199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).