ethyl 2-[[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate

C35H37Cl2NO5 — CID 66989334

IUPACethyl 2-[[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate
SMILESCCCC(Cc1c(C(=O)C(C)(C)C)c2cc(OCc3ccccc3)ccn2c1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC
InChIInChI=1S/C35H37Cl2NO5/c1-6-11-24(34(41)42-7-2)18-26-30(33(40)35(3,4)5)29-20-25(43-21-22-12-9-8-10-13-22)16-17-38(29)31(26)32(39)23-14-15-27(36)28(37)19-23/h8-10,12-17,19-20,24H,6-7,11,18,21H2,1-5H3
InChIKeyWWCJBZBQXQORLA-UHFFFAOYSA-N
MW622.59 g/mol
LogP8.81
Rot. Bonds12

About ethyl 2-[[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate

ethyl 2-[[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate (PubChem CID 66989334) has the molecular formula C35H37Cl2NO5 and a molecular weight of 622.59 g/mol. Its IUPAC name is ethyl 2-[[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate
PubChem CID66989334
Molecular FormulaC35H37Cl2NO5
Molecular Weight622.59 g/mol
Exact Mass621.20
IUPAC Nameethyl 2-[[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate
SMILESCCCC(Cc1c(C(=O)C(C)(C)C)c2cc(OCc3ccccc3)ccn2c1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC
InChIInChI=1S/C35H37Cl2NO5/c1-6-11-24(34(41)42-7-2)18-26-30(33(40)35(3,4)5)29-20-25(43-21-22-12-9-8-10-13-22)16-17-38(29)31(26)32(39)23-14-15-27(36)28(37)19-23/h8-10,12-17,19-20,24H,6-7,11,18,21H2,1-5H3
InChIKeyWWCJBZBQXQORLA-UHFFFAOYSA-N
XLogP8.81
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.59
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate with MolForge

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Related Compounds

3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid
CID 58505606
3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(4-methyl-1,3-thiazol-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid
CID 58505657
2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid
CID 58505739
sodium;3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-(quinolin-2-ylmethoxy)indolizin-2-yl]-2,2-dimethylpropanoic acid;2-(chloromethyl)quinoline;ethyl 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-(quinolin-2-ylmethoxy)indolizin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(2,2-dimethylpropanoyl)-7-oxoindolizin-2-yl]-2,2-dimethylpropanoate;methane;hydroxide
CID 162234305
ethyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate
CID 67217379
methyl 3-[1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]-3-[4-(trifluoromethyl)benzoyl]indolizin-2-yl]-2,2-dimethylpropanoate
CID 66989695
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
2-[(3-phenylmethoxyphenyl)methyl]pentanoic acid
CID 84752879
ethyl 3,5-dimethyl-2-(2-oxo-4-phenylmethoxy-1-pyridinyl)imidazole-4-carboxylate
CID 24985949
benzyl 2-phenacylpentanoate
CID 174539289
3,4-dichloro-N-[(2S)-1-(4-phenylmethoxyphenyl)propan-2-yl]benzamide
CID 70988226
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate?
The IUPAC name of ethyl 2-[[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate (CID 66989334) is ethyl 2-[[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate.
What is the SMILES notation for ethyl 2-[[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate?
The canonical SMILES for ethyl 2-[[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate is CCCC(Cc1c(C(=O)C(C)(C)C)c2cc(OCc3ccccc3)ccn2c1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate?
The InChIKey is WWCJBZBQXQORLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2NO5/c1-6-11-24(34(41)42-7-2)18-26-30(33(40)35(3,4)5)29-20-25(43-21-22-12-9-8-10-13-22)16-17-38(29)31(26)32(39)23-14-15-27(36)28(37)19-23/h8-10,12-17,19-20,24H,6-7,11,18,21H2,1-5H3.
What are the key properties of ethyl 2-[[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate?
ethyl 2-[[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate has a molecular weight of 622.59 g/mol, XLogP of 8.81, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate is sourced from PubChem (CID 66989334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).