ethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate

C24H27NO4 — CID 3817176

IUPACethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCC)c(C(C)(C)C)c2)c(C=O)n2ccccc12
InChIInChI=1S/C24H27NO4/c1-6-28-20-12-11-16(14-17(20)24(3,4)5)21-19(15-26)25-13-9-8-10-18(25)22(21)23(27)29-7-2/h8-15H,6-7H2,1-5H3
InChIKeyPKKMPGZLLHVOLB-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.29
Rot. Bonds6

About ethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate

ethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate (PubChem CID 3817176) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is ethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate
PubChem CID3817176
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Nameethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCC)c(C(C)(C)C)c2)c(C=O)n2ccccc12
InChIInChI=1S/C24H27NO4/c1-6-28-20-12-11-16(14-17(20)24(3,4)5)21-19(15-26)25-13-9-8-10-18(25)22(21)23(27)29-7-2/h8-15H,6-7H2,1-5H3
InChIKeyPKKMPGZLLHVOLB-UHFFFAOYSA-N
XLogP5.29
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.29
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-(3-tert-butyl-4-methoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3693687
ethyl 2-(5-tert-butyl-2-ethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3400670
ethyl 3-formyl-2-(4-phenylphenyl)indolizine-1-carboxylate
CID 3261748
ethyl 2-(3-ethyl-4-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 5204233
ethyl 2-(4-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3706589
ethyl 3-formyl-2-pyridin-4-ylindolizine-1-carboxylate
CID 4564483
ethyl 2-[3,5-di(butan-2-yl)-4-methoxyphenyl]-3-formylindolizine-1-carboxylate
CID 3555463
ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate
CID 3830704
ethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3828987
ethyl 2-(2-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3700050
ethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3338828
ethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3559256

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate?
The IUPAC name of ethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate (CID 3817176) is ethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate.
What is the SMILES notation for ethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate?
The canonical SMILES for ethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate is CCOC(=O)c1c(-c2ccc(OCC)c(C(C)(C)C)c2)c(C=O)n2ccccc12.
What is the InChIKey of ethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate?
The InChIKey is PKKMPGZLLHVOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-6-28-20-12-11-16(14-17(20)24(3,4)5)21-19(15-26)25-13-9-8-10-18(25)22(21)23(27)29-7-2/h8-15H,6-7H2,1-5H3.
What are the key properties of ethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate?
ethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate is sourced from PubChem (CID 3817176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).