2-(4-tert-butyl-2,5-diethoxyphenyl)indolizine-1-carboxylic acid

C23H27NO4 — CID 3336525

IUPAC2-(4-tert-butyl-2,5-diethoxyphenyl)indolizine-1-carboxylic acid
SMILESCCOc1cc(C(C)(C)C)c(OCC)cc1-c1cn2ccccc2c1C(=O)O
InChIInChI=1S/C23H27NO4/c1-6-27-19-13-17(23(3,4)5)20(28-7-2)12-15(19)16-14-24-11-9-8-10-18(24)21(16)22(25)26/h8-14H,6-7H2,1-5H3,(H,25,26)
InChIKeyIGGPIWBIFYPIQX-UHFFFAOYSA-N
MW381.47 g/mol
LogP5.40
Rot. Bonds6

About 2-(4-tert-butyl-2,5-diethoxyphenyl)indolizine-1-carboxylic acid

2-(4-tert-butyl-2,5-diethoxyphenyl)indolizine-1-carboxylic acid (PubChem CID 3336525) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-(4-tert-butyl-2,5-diethoxyphenyl)indolizine-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butyl-2,5-diethoxyphenyl)indolizine-1-carboxylic acid
PubChem CID3336525
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-(4-tert-butyl-2,5-diethoxyphenyl)indolizine-1-carboxylic acid
SMILESCCOc1cc(C(C)(C)C)c(OCC)cc1-c1cn2ccccc2c1C(=O)O
InChIInChI=1S/C23H27NO4/c1-6-27-19-13-17(23(3,4)5)20(28-7-2)12-15(19)16-14-24-11-9-8-10-18(24)21(16)22(25)26/h8-14H,6-7H2,1-5H3,(H,25,26)
InChIKeyIGGPIWBIFYPIQX-UHFFFAOYSA-N
XLogP5.40
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethoxy-4,5-dimethylphenyl)indolizine-1-carboxylic acid
CID 5033958
2-(5-tert-butyl-2-methoxyphenyl)indolizine-1-carboxylic acid
CID 3637205
2-(4-ethoxy-2-methylphenyl)indolizine-1-carboxylic acid
CID 3282928
2-(2-methoxy-3,5-dimethylphenyl)indolizine-1-carboxylic acid
CID 3657033
2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid
CID 5137165
4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid
CID 122385640
ethyl 2-(3-tert-butyl-4-ethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3817176
2-tert-butyl-1-methanidylindolizine;pentakis(vanadium)
CID 58787372
3,7,11,15,19,21,23,25,27,29-decaethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),6(28),7,9(27),10(26),11,13(25),14,16,18,21,23-pentadecaene
CID 102460530
2-ethoxybenzoic acid;zinc
CID 172723273
1-(4-tert-butyl-3-ethoxyphenyl)-4-methylpiperazine
CID 90381204
ethyl 2-(5-tert-butyl-2-ethoxyphenyl)-3-formylindolizine-1-carboxylate
CID 3400670

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2,5-diethoxyphenyl)indolizine-1-carboxylic acid?
The IUPAC name of 2-(4-tert-butyl-2,5-diethoxyphenyl)indolizine-1-carboxylic acid (CID 3336525) is 2-(4-tert-butyl-2,5-diethoxyphenyl)indolizine-1-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butyl-2,5-diethoxyphenyl)indolizine-1-carboxylic acid?
The canonical SMILES for 2-(4-tert-butyl-2,5-diethoxyphenyl)indolizine-1-carboxylic acid is CCOc1cc(C(C)(C)C)c(OCC)cc1-c1cn2ccccc2c1C(=O)O.
What is the InChIKey of 2-(4-tert-butyl-2,5-diethoxyphenyl)indolizine-1-carboxylic acid?
The InChIKey is IGGPIWBIFYPIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-6-27-19-13-17(23(3,4)5)20(28-7-2)12-15(19)16-14-24-11-9-8-10-18(24)21(16)22(25)26/h8-14H,6-7H2,1-5H3,(H,25,26).
What are the key properties of 2-(4-tert-butyl-2,5-diethoxyphenyl)indolizine-1-carboxylic acid?
2-(4-tert-butyl-2,5-diethoxyphenyl)indolizine-1-carboxylic acid has a molecular weight of 381.47 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2,5-diethoxyphenyl)indolizine-1-carboxylic acid is sourced from PubChem (CID 3336525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).