ethyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate

C36H41NO6 — CID 67217379

IUPACethyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate
SMILESCCCC(Cc1cc2cc(C(=O)C(C)(C)COCc3ccccc3)ccn2c1C(=O)c1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C36H41NO6/c1-6-11-28(35(40)43-7-2)20-29-22-30-21-27(34(39)36(3,4)24-42-23-25-12-9-8-10-13-25)18-19-37(30)32(29)33(38)26-14-16-31(41-5)17-15-26/h8-10,12-19,21-22,28H,6-7,11,20,23-24H2,1-5H3
InChIKeyVSEDKERDOVSKQA-UHFFFAOYSA-N
MW583.73 g/mol
LogP7.13
Rot. Bonds15

About ethyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate

ethyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate (PubChem CID 67217379) has the molecular formula C36H41NO6 and a molecular weight of 583.73 g/mol. Its IUPAC name is ethyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate
PubChem CID67217379
Molecular FormulaC36H41NO6
Molecular Weight583.73 g/mol
Exact Mass583.29
IUPAC Nameethyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate
SMILESCCCC(Cc1cc2cc(C(=O)C(C)(C)COCc3ccccc3)ccn2c1C(=O)c1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C36H41NO6/c1-6-11-28(35(40)43-7-2)20-29-22-30-21-27(34(39)36(3,4)24-42-23-25-12-9-8-10-13-25)18-19-37(30)32(29)33(38)26-14-16-31(41-5)17-15-26/h8-10,12-19,21-22,28H,6-7,11,20,23-24H2,1-5H3
InChIKeyVSEDKERDOVSKQA-UHFFFAOYSA-N
XLogP7.13
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate with MolForge

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Related Compounds

sodium 3-benzoyl-2-(4-methoxyphenyl)indolizine-7-carboxylate
CID 23670330
ethyl 5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3-oxopentanoate
CID 11034192
benzyl 2-propyldecanoate
CID 175305414
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
(3S)-3-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-3-methyl-4-phenylmethoxybutan-2-one
CID 135267555
2-(aminomethyl)-1-(4-methoxyphenyl)pentan-1-one
CID 116574552
benzyl 2-butylhexanoate
CID 175287311
2-ethyl-1-(4-methoxyphenyl)pentan-1-one
CID 122369816
benzyl 2-phenacylpentanoate
CID 174539289
anisole;ethyl 2-methylpropanoate
CID 177064087
ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate
CID 71001645
6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate
CID 160642057

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate?
The IUPAC name of ethyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate (CID 67217379) is ethyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate.
What is the SMILES notation for ethyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate?
The canonical SMILES for ethyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate is CCCC(Cc1cc2cc(C(=O)C(C)(C)COCc3ccccc3)ccn2c1C(=O)c1ccc(OC)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate?
The InChIKey is VSEDKERDOVSKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO6/c1-6-11-28(35(40)43-7-2)20-29-22-30-21-27(34(39)36(3,4)24-42-23-25-12-9-8-10-13-25)18-19-37(30)32(29)33(38)26-14-16-31(41-5)17-15-26/h8-10,12-19,21-22,28H,6-7,11,20,23-24H2,1-5H3.
What are the key properties of ethyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate?
ethyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate has a molecular weight of 583.73 g/mol, XLogP of 7.13, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate is sourced from PubChem (CID 67217379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).