ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate

C21H21NO4 — CID 3830704

IUPACethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCC)cc2C)c(C=O)n2ccccc12
InChIInChI=1S/C21H21NO4/c1-4-25-15-9-10-16(14(3)12-15)19-18(13-23)22-11-7-6-8-17(22)20(19)21(24)26-5-2/h6-13H,4-5H2,1-3H3
InChIKeyQWXQNBYLMYQNDO-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.30
Rot. Bonds6

About ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate

ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate (PubChem CID 3830704) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate
PubChem CID3830704
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Nameethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCC)cc2C)c(C=O)n2ccccc12
InChIInChI=1S/C21H21NO4/c1-4-25-15-9-10-16(14(3)12-15)19-18(13-23)22-11-7-6-8-17(22)20(19)21(24)26-5-2/h6-13H,4-5H2,1-3H3
InChIKeyQWXQNBYLMYQNDO-UHFFFAOYSA-N
XLogP4.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,4-dichlorophenyl)-3-formylindolizine-1-carboxylate
CID 3816336
ethyl 2-(2-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3700050
ethyl 2-(5-tert-butyl-2-ethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3400670
ethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3559256
ethyl 2-(2-bromo-5-methylphenyl)-3-formylindolizine-1-carboxylate
CID 3788473
ethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate
CID 3839129
ethyl 3-formyl-2-(4-phenylphenyl)indolizine-1-carboxylate
CID 3261748
ethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3338828
ethyl 2-(4-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3706589
ethyl 3-formyl-2-pyridin-4-ylindolizine-1-carboxylate
CID 4564483
ethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3817176
ethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3828987

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate?
The IUPAC name of ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate (CID 3830704) is ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate?
The canonical SMILES for ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate is CCOC(=O)c1c(-c2ccc(OCC)cc2C)c(C=O)n2ccccc12.
What is the InChIKey of ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate?
The InChIKey is QWXQNBYLMYQNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-4-25-15-9-10-16(14(3)12-15)19-18(13-23)22-11-7-6-8-17(22)20(19)21(24)26-5-2/h6-13H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate?
ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate is sourced from PubChem (CID 3830704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).