ethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-(4-methoxyphenyl)indolizine-1-carboxylate

C21H17ClF5NO3 — CID 11059595

IUPACethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-(4-methoxyphenyl)indolizine-1-carboxylate
SMILESCCOC(=O)c1c(C(F)C(F)(F)C(F)(F)Cl)c(-c2ccc(OC)cc2)n2ccccc12
InChIInChI=1S/C21H17ClF5NO3/c1-3-31-19(29)15-14-6-4-5-11-28(14)17(12-7-9-13(30-2)10-8-12)16(15)18(23)20(24,25)21(22,26)27/h4-11,18H,3H2,1-2H3
InChIKeyQRAPTIJSFKVWIQ-UHFFFAOYSA-N
MW461.81 g/mol
LogP6.27
Rot. Bonds7

About ethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-(4-methoxyphenyl)indolizine-1-carboxylate

ethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-(4-methoxyphenyl)indolizine-1-carboxylate (PubChem CID 11059595) has the molecular formula C21H17ClF5NO3 and a molecular weight of 461.81 g/mol. Its IUPAC name is ethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-(4-methoxyphenyl)indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-(4-methoxyphenyl)indolizine-1-carboxylate
PubChem CID11059595
Molecular FormulaC21H17ClF5NO3
Molecular Weight461.81 g/mol
Exact Mass461.08
IUPAC Nameethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-(4-methoxyphenyl)indolizine-1-carboxylate
SMILESCCOC(=O)c1c(C(F)C(F)(F)C(F)(F)Cl)c(-c2ccc(OC)cc2)n2ccccc12
InChIInChI=1S/C21H17ClF5NO3/c1-3-31-19(29)15-14-6-4-5-11-28(14)17(12-7-9-13(30-2)10-8-12)16(15)18(23)20(24,25)21(22,26)27/h4-11,18H,3H2,1-2H3
InChIKeyQRAPTIJSFKVWIQ-UHFFFAOYSA-N
XLogP6.27
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.81
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-3-(4-methoxyphenyl)-4-oxoquinolizine-1-carboxylate
CID 102058257
ethyl 2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 144559581
ethyl 2-(4-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3706589
ethyl 3-formyl-2-(4-phenylphenyl)indolizine-1-carboxylate
CID 3261748
ethyl 2-[3,5-di(butan-2-yl)-4-methoxyphenyl]-3-formylindolizine-1-carboxylate
CID 3555463
ethyl 2-(3-tert-butyl-4-methoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3693687
ethyl 2-(2-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3700050
ethyl 10-methoxy-7,12-dioxonaphtho[2,3-a]indolizine-6-carboxylate
CID 101076102
ethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 171093944
ethyl 3-(2-methylprop-2-enoxy)pyrido[1,2-a]indole-10-carboxylate
CID 56644234
ethyl 2-(4-methoxyphenyl)-7-phenylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 132601961
diethyl 3-(5-acetylthiophen-2-yl)indolizine-1,2-dicarboxylate
CID 102234862

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-(4-methoxyphenyl)indolizine-1-carboxylate?
The IUPAC name of ethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-(4-methoxyphenyl)indolizine-1-carboxylate (CID 11059595) is ethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-(4-methoxyphenyl)indolizine-1-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-(4-methoxyphenyl)indolizine-1-carboxylate?
The canonical SMILES for ethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-(4-methoxyphenyl)indolizine-1-carboxylate is CCOC(=O)c1c(C(F)C(F)(F)C(F)(F)Cl)c(-c2ccc(OC)cc2)n2ccccc12.
What is the InChIKey of ethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-(4-methoxyphenyl)indolizine-1-carboxylate?
The InChIKey is QRAPTIJSFKVWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF5NO3/c1-3-31-19(29)15-14-6-4-5-11-28(14)17(12-7-9-13(30-2)10-8-12)16(15)18(23)20(24,25)21(22,26)27/h4-11,18H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-(4-methoxyphenyl)indolizine-1-carboxylate?
ethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-(4-methoxyphenyl)indolizine-1-carboxylate has a molecular weight of 461.81 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-(4-methoxyphenyl)indolizine-1-carboxylate is sourced from PubChem (CID 11059595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).