4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate

C41H55NO4 — CID 101086038

IUPAC4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCCCCCCCCCCn2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C41H55NO4/c1-45-40(43)34-28-30-35(31-29-34)41(44)46-33-23-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22-32-42-38-26-20-18-24-36(38)37-25-19-21-27-39(37)42/h18-21,24-31H,2-17,22-23,32-33H2,1H3
InChIKeyWYYRJIVCKINGGO-UHFFFAOYSA-N
MW625.89 g/mol
LogP11.46
Rot. Bonds23

About 4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate

4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 101086038) has the molecular formula C41H55NO4 and a molecular weight of 625.89 g/mol. Its IUPAC name is 4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID101086038
Molecular FormulaC41H55NO4
Molecular Weight625.89 g/mol
Exact Mass625.41
IUPAC Name4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCCCCCCCCCCn2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C41H55NO4/c1-45-40(43)34-28-30-35(31-29-34)41(44)46-33-23-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22-32-42-38-26-20-18-24-36(38)37-25-19-21-27-39(37)42/h18-21,24-31H,2-17,22-23,32-33H2,1H3
InChIKeyWYYRJIVCKINGGO-UHFFFAOYSA-N
XLogP11.46
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.89
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate with MolForge

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Related Compounds

methyl 4-(4-carbazol-9-ylbutoxy)benzoate
CID 68934986
butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate
CID 15503762
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
methyl 9-[3-(2-methoxyphenyl)propyl]carbazole-2-carboxylate
CID 70955551
4-(4-carbazol-9-ylbutoxy)benzoic acid
CID 11631838
bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate
CID 175601220
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
CID 69347362
methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate
CID 69332805
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
9-hexadecylcarbazole
CID 4166588

Frequently Asked Questions

What is the IUPAC name of 4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate (CID 101086038) is 4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCCCCCCCCCCCCCCCCCCCCn2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is WYYRJIVCKINGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55NO4/c1-45-40(43)34-28-30-35(31-29-34)41(44)46-33-23-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22-32-42-38-26-20-18-24-36(38)37-25-19-21-27-39(37)42/h18-21,24-31H,2-17,22-23,32-33H2,1H3.
What are the key properties of 4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate?
4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 625.89 g/mol, XLogP of 11.46, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 101086038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).