methyl 3-(3,4-diethoxyphenyl)-3-[3-(4-methoxybenzoyl)-1H-pyrrol-2-yl]propanoate

C26H29NO6 — CID 57107701

IUPACmethyl 3-(3,4-diethoxyphenyl)-3-[3-(4-methoxybenzoyl)-1H-pyrrol-2-yl]propanoate
SMILESCCOc1ccc(C(CC(=O)OC)c2[nH]ccc2C(=O)c2ccc(OC)cc2)cc1OCC
InChIInChI=1S/C26H29NO6/c1-5-32-22-12-9-18(15-23(22)33-6-2)21(16-24(28)31-4)25-20(13-14-27-25)26(29)17-7-10-19(30-3)11-8-17/h7-15,21,27H,5-6,16H2,1-4H3
InChIKeyCLJMSGVKODTIJP-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.75
Rot. Bonds11

About methyl 3-(3,4-diethoxyphenyl)-3-[3-(4-methoxybenzoyl)-1H-pyrrol-2-yl]propanoate

methyl 3-(3,4-diethoxyphenyl)-3-[3-(4-methoxybenzoyl)-1H-pyrrol-2-yl]propanoate (PubChem CID 57107701) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 3-(3,4-diethoxyphenyl)-3-[3-(4-methoxybenzoyl)-1H-pyrrol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-diethoxyphenyl)-3-[3-(4-methoxybenzoyl)-1H-pyrrol-2-yl]propanoate
PubChem CID57107701
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Namemethyl 3-(3,4-diethoxyphenyl)-3-[3-(4-methoxybenzoyl)-1H-pyrrol-2-yl]propanoate
SMILESCCOc1ccc(C(CC(=O)OC)c2[nH]ccc2C(=O)c2ccc(OC)cc2)cc1OCC
InChIInChI=1S/C26H29NO6/c1-5-32-22-12-9-18(15-23(22)33-6-2)21(16-24(28)31-4)25-20(13-14-27-25)26(29)17-7-10-19(30-3)11-8-17/h7-15,21,27H,5-6,16H2,1-4H3
InChIKeyCLJMSGVKODTIJP-UHFFFAOYSA-N
XLogP4.75
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-diethoxyphenyl)-3-[3-(4-methoxybenzoyl)-1H-pyrrol-2-yl]propanoate?
The IUPAC name of methyl 3-(3,4-diethoxyphenyl)-3-[3-(4-methoxybenzoyl)-1H-pyrrol-2-yl]propanoate (CID 57107701) is methyl 3-(3,4-diethoxyphenyl)-3-[3-(4-methoxybenzoyl)-1H-pyrrol-2-yl]propanoate.
What is the SMILES notation for methyl 3-(3,4-diethoxyphenyl)-3-[3-(4-methoxybenzoyl)-1H-pyrrol-2-yl]propanoate?
The canonical SMILES for methyl 3-(3,4-diethoxyphenyl)-3-[3-(4-methoxybenzoyl)-1H-pyrrol-2-yl]propanoate is CCOc1ccc(C(CC(=O)OC)c2[nH]ccc2C(=O)c2ccc(OC)cc2)cc1OCC.
What is the InChIKey of methyl 3-(3,4-diethoxyphenyl)-3-[3-(4-methoxybenzoyl)-1H-pyrrol-2-yl]propanoate?
The InChIKey is CLJMSGVKODTIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6/c1-5-32-22-12-9-18(15-23(22)33-6-2)21(16-24(28)31-4)25-20(13-14-27-25)26(29)17-7-10-19(30-3)11-8-17/h7-15,21,27H,5-6,16H2,1-4H3.
What are the key properties of methyl 3-(3,4-diethoxyphenyl)-3-[3-(4-methoxybenzoyl)-1H-pyrrol-2-yl]propanoate?
methyl 3-(3,4-diethoxyphenyl)-3-[3-(4-methoxybenzoyl)-1H-pyrrol-2-yl]propanoate has a molecular weight of 451.52 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-diethoxyphenyl)-3-[3-(4-methoxybenzoyl)-1H-pyrrol-2-yl]propanoate is sourced from PubChem (CID 57107701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).