benzyl 2-(2-ethoxy-2-oxoethyl)-5-(4-methoxyphenyl)-3-propan-2-ylpyrrole-1-carboxylate

C26H29NO5 — CID 101402613

IUPACbenzyl 2-(2-ethoxy-2-oxoethyl)-5-(4-methoxyphenyl)-3-propan-2-ylpyrrole-1-carboxylate
SMILESCCOC(=O)Cc1c(C(C)C)cc(-c2ccc(OC)cc2)n1C(=O)OCc1ccccc1
InChIInChI=1S/C26H29NO5/c1-5-31-25(28)16-24-22(18(2)3)15-23(20-11-13-21(30-4)14-12-20)27(24)26(29)32-17-19-9-7-6-8-10-19/h6-15,18H,5,16-17H2,1-4H3
InChIKeyFSSPSGBXRQBPON-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.58
Rot. Bonds8

About benzyl 2-(2-ethoxy-2-oxoethyl)-5-(4-methoxyphenyl)-3-propan-2-ylpyrrole-1-carboxylate

benzyl 2-(2-ethoxy-2-oxoethyl)-5-(4-methoxyphenyl)-3-propan-2-ylpyrrole-1-carboxylate (PubChem CID 101402613) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is benzyl 2-(2-ethoxy-2-oxoethyl)-5-(4-methoxyphenyl)-3-propan-2-ylpyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-ethoxy-2-oxoethyl)-5-(4-methoxyphenyl)-3-propan-2-ylpyrrole-1-carboxylate
PubChem CID101402613
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Namebenzyl 2-(2-ethoxy-2-oxoethyl)-5-(4-methoxyphenyl)-3-propan-2-ylpyrrole-1-carboxylate
SMILESCCOC(=O)Cc1c(C(C)C)cc(-c2ccc(OC)cc2)n1C(=O)OCc1ccccc1
InChIInChI=1S/C26H29NO5/c1-5-31-25(28)16-24-22(18(2)3)15-23(20-11-13-21(30-4)14-12-20)27(24)26(29)32-17-19-9-7-6-8-10-19/h6-15,18H,5,16-17H2,1-4H3
InChIKeyFSSPSGBXRQBPON-UHFFFAOYSA-N
XLogP5.58
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 5-methoxy-2,3-dimethylindole-1-carboxylate
CID 102166837
ethyl 5-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]pyrazole-1-carboxylate
CID 10970105
ethyl 1-[(4-methoxyphenyl)methyl]-5-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)pyrrole-2-carboxylate
CID 58305182
ethyl 2-[2-[(4-methoxyphenyl)methoxy]phenyl]acetate
CID 11974612
anisole;ethyl 2-methylpropanoate
CID 177064087
ethyl 2-phenylacetate
CID 7590
(4-methoxyphenyl)methyl 2-methylbenzimidazole-1-carboxylate
CID 67949207
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
ethyl 2-phenylacetate;hydrate
CID 141257001
5-(4-methoxyphenyl)-1-methyl-2-propan-2-ylpyrrole-3-carboxylic acid
CID 82093513
ethyl 2-[(E)-1-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]ethylideneamino]oxyacetate
CID 7202178

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-ethoxy-2-oxoethyl)-5-(4-methoxyphenyl)-3-propan-2-ylpyrrole-1-carboxylate?
The IUPAC name of benzyl 2-(2-ethoxy-2-oxoethyl)-5-(4-methoxyphenyl)-3-propan-2-ylpyrrole-1-carboxylate (CID 101402613) is benzyl 2-(2-ethoxy-2-oxoethyl)-5-(4-methoxyphenyl)-3-propan-2-ylpyrrole-1-carboxylate.
What is the SMILES notation for benzyl 2-(2-ethoxy-2-oxoethyl)-5-(4-methoxyphenyl)-3-propan-2-ylpyrrole-1-carboxylate?
The canonical SMILES for benzyl 2-(2-ethoxy-2-oxoethyl)-5-(4-methoxyphenyl)-3-propan-2-ylpyrrole-1-carboxylate is CCOC(=O)Cc1c(C(C)C)cc(-c2ccc(OC)cc2)n1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-ethoxy-2-oxoethyl)-5-(4-methoxyphenyl)-3-propan-2-ylpyrrole-1-carboxylate?
The InChIKey is FSSPSGBXRQBPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5/c1-5-31-25(28)16-24-22(18(2)3)15-23(20-11-13-21(30-4)14-12-20)27(24)26(29)32-17-19-9-7-6-8-10-19/h6-15,18H,5,16-17H2,1-4H3.
What are the key properties of benzyl 2-(2-ethoxy-2-oxoethyl)-5-(4-methoxyphenyl)-3-propan-2-ylpyrrole-1-carboxylate?
benzyl 2-(2-ethoxy-2-oxoethyl)-5-(4-methoxyphenyl)-3-propan-2-ylpyrrole-1-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-ethoxy-2-oxoethyl)-5-(4-methoxyphenyl)-3-propan-2-ylpyrrole-1-carboxylate is sourced from PubChem (CID 101402613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).