[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate

C28H33NO7 — CID 42015082

IUPAC[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CCn2c(C)cc(C(=O)COC(=O)Cc3ccc(OC)c(OC)c3)c2C)cc1OC
InChIInChI=1S/C28H33NO7/c1-18-13-22(19(2)29(18)12-11-20-7-9-24(32-3)26(14-20)34-5)23(30)17-36-28(31)16-21-8-10-25(33-4)27(15-21)35-6/h7-10,13-15H,11-12,16-17H2,1-6H3
InChIKeyCLXOHRCEKDKDIU-UHFFFAOYSA-N
MW495.57 g/mol
LogP4.35
Rot. Bonds12

About [2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate

[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 42015082) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is [2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID42015082
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CCn2c(C)cc(C(=O)COC(=O)Cc3ccc(OC)c(OC)c3)c2C)cc1OC
InChIInChI=1S/C28H33NO7/c1-18-13-22(19(2)29(18)12-11-20-7-9-24(32-3)26(14-20)34-5)23(30)17-36-28(31)16-21-8-10-25(33-4)27(15-21)35-6/h7-10,13-15H,11-12,16-17H2,1-6H3
InChIKeyCLXOHRCEKDKDIU-UHFFFAOYSA-N
XLogP4.35
TPSA85.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 7599844
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766210
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796265
1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone
CID 9276085
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891305
2-[[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 26649624
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 55314894
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-methylpyrrole-3-carboxamide
CID 3723849
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 2-phenylacetate
CID 55372429
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 42983651
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667527
1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 1184236

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (CID 42015082) is [2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CCn2c(C)cc(C(=O)COC(=O)Cc3ccc(OC)c(OC)c3)c2C)cc1OC.
What is the InChIKey of [2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is CLXOHRCEKDKDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO7/c1-18-13-22(19(2)29(18)12-11-20-7-9-24(32-3)26(14-20)34-5)23(30)17-36-28(31)16-21-8-10-25(33-4)27(15-21)35-6/h7-10,13-15H,11-12,16-17H2,1-6H3.
What are the key properties of [2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 495.57 g/mol, XLogP of 4.35, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 42015082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).