methyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate

C22H18O5 — CID 11068444

IUPACmethyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate
SMILESCOC(=O)c1cc(C(=O)COc2ccc(C)cc2C=O)c2cccccc1-2
InChIInChI=1S/C22H18O5/c1-14-8-9-21(15(10-14)12-23)27-13-20(24)18-11-19(22(25)26-2)17-7-5-3-4-6-16(17)18/h3-12H,13H2,1-2H3
InChIKeyWCHCOIQAHZKWIX-UHFFFAOYSA-N
MW362.38 g/mol
LogP3.96
Rot. Bonds6

About methyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate

methyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate (PubChem CID 11068444) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is methyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate
PubChem CID11068444
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Namemethyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate
SMILESCOC(=O)c1cc(C(=O)COc2ccc(C)cc2C=O)c2cccccc1-2
InChIInChI=1S/C22H18O5/c1-14-8-9-21(15(10-14)12-23)27-13-20(24)18-11-19(22(25)26-2)17-7-5-3-4-6-16(17)18/h3-12H,13H2,1-2H3
InChIKeyWCHCOIQAHZKWIX-UHFFFAOYSA-N
XLogP3.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate?
The IUPAC name of methyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate (CID 11068444) is methyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate?
The canonical SMILES for methyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate is COC(=O)c1cc(C(=O)COc2ccc(C)cc2C=O)c2cccccc1-2.
What is the InChIKey of methyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate?
The InChIKey is WCHCOIQAHZKWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O5/c1-14-8-9-21(15(10-14)12-23)27-13-20(24)18-11-19(22(25)26-2)17-7-5-3-4-6-16(17)18/h3-12H,13H2,1-2H3.
What are the key properties of methyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate?
methyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate is sourced from PubChem (CID 11068444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).