ethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate

C20H18ClNO5 — CID 3338828

IUPACethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2cc(Cl)c(OC)cc2OC)c(C=O)n2ccccc12
InChIInChI=1S/C20H18ClNO5/c1-4-27-20(24)19-14-7-5-6-8-22(14)15(11-23)18(19)12-9-13(21)17(26-3)10-16(12)25-2/h5-11H,4H2,1-3H3
InChIKeySPFPCIHMUZCVSS-UHFFFAOYSA-N
MW387.82 g/mol
LogP4.27
Rot. Bonds6

About ethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate

ethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate (PubChem CID 3338828) has the molecular formula C20H18ClNO5 and a molecular weight of 387.82 g/mol. Its IUPAC name is ethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate
PubChem CID3338828
Molecular FormulaC20H18ClNO5
Molecular Weight387.82 g/mol
Exact Mass387.09
IUPAC Nameethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2cc(Cl)c(OC)cc2OC)c(C=O)n2ccccc12
InChIInChI=1S/C20H18ClNO5/c1-4-27-20(24)19-14-7-5-6-8-22(14)15(11-23)18(19)12-9-13(21)17(26-3)10-16(12)25-2/h5-11H,4H2,1-3H3
InChIKeySPFPCIHMUZCVSS-UHFFFAOYSA-N
XLogP4.27
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3700050
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-(4,5-dimethyl-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3559256
ethyl 2-(5-chloro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3697203
ethyl 2-(4-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3706589
ethyl 2-(5-tert-butyl-2-ethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3400670
ethyl 2-(3-tert-butyl-4-methoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3693687
ethyl 2-(2-bromo-5-methylphenyl)-3-formylindolizine-1-carboxylate
CID 3788473
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-(5-fluoro-2-phenylmethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3828987

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate?
The IUPAC name of ethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate (CID 3338828) is ethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate.
What is the SMILES notation for ethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate?
The canonical SMILES for ethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate is CCOC(=O)c1c(-c2cc(Cl)c(OC)cc2OC)c(C=O)n2ccccc12.
What is the InChIKey of ethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate?
The InChIKey is SPFPCIHMUZCVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO5/c1-4-27-20(24)19-14-7-5-6-8-22(14)15(11-23)18(19)12-9-13(21)17(26-3)10-16(12)25-2/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate?
ethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate has a molecular weight of 387.82 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-2,4-dimethoxyphenyl)-3-formylindolizine-1-carboxylate is sourced from PubChem (CID 3338828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).