ethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate

C27H25NO4 — CID 3559256

IUPACethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C)c(C)cc2OCc2ccccc2)c(C=O)n2ccccc12
InChIInChI=1S/C27H25NO4/c1-4-31-27(30)26-22-12-8-9-13-28(22)23(16-29)25(26)21-14-18(2)19(3)15-24(21)32-17-20-10-6-5-7-11-20/h5-16H,4,17H2,1-3H3
InChIKeyJXQVDJGDJPLSLJ-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.79
Rot. Bonds7

About ethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate

ethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate (PubChem CID 3559256) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
PubChem CID3559256
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Nameethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C)c(C)cc2OCc2ccccc2)c(C=O)n2ccccc12
InChIInChI=1S/C27H25NO4/c1-4-31-27(30)26-22-12-8-9-13-28(22)23(16-29)25(26)21-14-18(2)19(3)15-24(21)32-17-20-10-6-5-7-11-20/h5-16H,4,17H2,1-3H3
InChIKeyJXQVDJGDJPLSLJ-UHFFFAOYSA-N
XLogP5.79
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.79
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-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3828987
ethyl 2-(5-chloro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3697203
ethyl 2-(3-ethyl-4-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 5204233
ethyl 2-(5-tert-butyl-2-ethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3400670
ethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3338828
ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate
CID 3830704
ethyl 2-(2-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3700050
ethyl 3-formyl-2-(4-phenylphenyl)indolizine-1-carboxylate
CID 3261748
ethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate
CID 3839129
ethyl 2-(2,4-dichlorophenyl)-3-formylindolizine-1-carboxylate
CID 3816336
ethyl 2-(2-bromo-5-methylphenyl)-3-formylindolizine-1-carboxylate
CID 3788473
ethyl 3-formyl-2-pyridin-4-ylindolizine-1-carboxylate
CID 4564483

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate?
The IUPAC name of ethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate (CID 3559256) is ethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate.
What is the SMILES notation for ethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate?
The canonical SMILES for ethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate is CCOC(=O)c1c(-c2cc(C)c(C)cc2OCc2ccccc2)c(C=O)n2ccccc12.
What is the InChIKey of ethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate?
The InChIKey is JXQVDJGDJPLSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-4-31-27(30)26-22-12-8-9-13-28(22)23(16-29)25(26)21-14-18(2)19(3)15-24(21)32-17-20-10-6-5-7-11-20/h5-16H,4,17H2,1-3H3.
What are the key properties of ethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate?
ethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate is sourced from PubChem (CID 3559256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).