methyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate

C24H29NO4 — CID 56662734

IUPACmethyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate
SMILESCCCCCCCCn1c2ccccc2c2cc(C=O)c(OCC(=O)OC)cc21
InChIInChI=1S/C24H29NO4/c1-3-4-5-6-7-10-13-25-21-12-9-8-11-19(21)20-14-18(16-26)23(15-22(20)25)29-17-24(27)28-2/h8-9,11-12,14-16H,3-7,10,13,17H2,1-2H3
InChIKeyAKOXZFJZEKKQHB-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.52
Rot. Bonds11

About methyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate

methyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate (PubChem CID 56662734) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate.

Molecular Properties

Compound Namemethyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate
PubChem CID56662734
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Namemethyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate
SMILESCCCCCCCCn1c2ccccc2c2cc(C=O)c(OCC(=O)OC)cc21
InChIInChI=1S/C24H29NO4/c1-3-4-5-6-7-10-13-25-21-12-9-8-11-19(21)20-14-18(16-26)23(15-22(20)25)29-17-24(27)28-2/h8-9,11-12,14-16H,3-7,10,13,17H2,1-2H3
InChIKeyAKOXZFJZEKKQHB-UHFFFAOYSA-N
XLogP5.52
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate?
The IUPAC name of methyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate (CID 56662734) is methyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate.
What is the SMILES notation for methyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate?
The canonical SMILES for methyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate is CCCCCCCCn1c2ccccc2c2cc(C=O)c(OCC(=O)OC)cc21.
What is the InChIKey of methyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate?
The InChIKey is AKOXZFJZEKKQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-3-4-5-6-7-10-13-25-21-12-9-8-11-19(21)20-14-18(16-26)23(15-22(20)25)29-17-24(27)28-2/h8-9,11-12,14-16H,3-7,10,13,17H2,1-2H3.
What are the key properties of methyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate?
methyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate has a molecular weight of 395.50 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-formyl-9-octylcarbazol-2-yl)oxyacetate is sourced from PubChem (CID 56662734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).