ethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate

C25H20FNO4 — CID 3828987

IUPACethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2cc(F)ccc2OCc2ccccc2)c(C=O)n2ccccc12
InChIInChI=1S/C25H20FNO4/c1-2-30-25(29)24-20-10-6-7-13-27(20)21(15-28)23(24)19-14-18(26)11-12-22(19)31-16-17-8-4-3-5-9-17/h3-15H,2,16H2,1H3
InChIKeyGGDGYXSXFUGMFJ-UHFFFAOYSA-N
MW417.44 g/mol
LogP5.31
Rot. Bonds7

About ethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate

ethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate (PubChem CID 3828987) has the molecular formula C25H20FNO4 and a molecular weight of 417.44 g/mol. Its IUPAC name is ethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
PubChem CID3828987
Molecular FormulaC25H20FNO4
Molecular Weight417.44 g/mol
Exact Mass417.14
IUPAC Nameethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2cc(F)ccc2OCc2ccccc2)c(C=O)n2ccccc12
InChIInChI=1S/C25H20FNO4/c1-2-30-25(29)24-20-10-6-7-13-27(20)21(15-28)23(24)19-14-18(26)11-12-22(19)31-16-17-8-4-3-5-9-17/h3-15H,2,16H2,1H3
InChIKeyGGDGYXSXFUGMFJ-UHFFFAOYSA-N
XLogP5.31
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 55.31
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-chloro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3697203
ethyl 2-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3559256
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-(2-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3700050
ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate
CID 3830704
ethyl 3-formyl-2-(4-phenylphenyl)indolizine-1-carboxylate
CID 3261748
ethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3817176
ethyl 2-(2,4-dichlorophenyl)-3-formylindolizine-1-carboxylate
CID 3816336
ethyl 2-(2-bromo-5-methylphenyl)-3-formylindolizine-1-carboxylate
CID 3788473
ethyl 2-(2-chloro-5-methylphenyl)-3-formylindolizine-1-carboxylate
CID 3839129

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate?
The IUPAC name of ethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate (CID 3828987) is ethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate.
What is the SMILES notation for ethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate?
The canonical SMILES for ethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate is CCOC(=O)c1c(-c2cc(F)ccc2OCc2ccccc2)c(C=O)n2ccccc12.
What is the InChIKey of ethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate?
The InChIKey is GGDGYXSXFUGMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO4/c1-2-30-25(29)24-20-10-6-7-13-27(20)21(15-28)23(24)19-14-18(26)11-12-22(19)31-16-17-8-4-3-5-9-17/h3-15H,2,16H2,1H3.
What are the key properties of ethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate?
ethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate is sourced from PubChem (CID 3828987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).