[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

C23H29NO6 — CID 2398662

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1C
InChIInChI=1S/C23H29NO6/c1-7-10-24-15(2)11-18(16(24)3)19(25)14-30-22(26)9-8-17-12-20(27-4)23(29-6)21(13-17)28-5/h7,11-13H,1,8-10,14H2,2-6H3
InChIKeyYRLVSFJHIYFGRW-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.68
Rot. Bonds11

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 2398662) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID2398662
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1C
InChIInChI=1S/C23H29NO6/c1-7-10-24-15(2)11-18(16(24)3)19(25)14-30-22(26)9-8-17-12-20(27-4)23(29-6)21(13-17)28-5/h7,11-13H,1,8-10,14H2,2-6H3
InChIKeyYRLVSFJHIYFGRW-UHFFFAOYSA-N
XLogP3.68
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,1'-{1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrole-3,4-diyl}diethanone
CID 908388
[2-Oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate
CID 2362683
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2546012
ethyl 1-(2,3-dimethoxybenzyl)-2,4,5-trimethyl-1H-pyrrole-3-carboxylate
CID 915889
Ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4549814
ethyl 1-(2,3-dimethoxybenzyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 658742
diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate
CID 1418715
diethyl 2,5-dimethyl-1-(3,4,5-trimethoxybenzyl)-1H-pyrrole-3,4-dicarboxylate
CID 1898833
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 2128817
ethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2416086
Methyl 3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanoate
CID 2421557
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2424508

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (CID 2398662) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is C=CCn1c(C)cc(C(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is YRLVSFJHIYFGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-7-10-24-15(2)11-18(16(24)3)19(25)14-30-22(26)9-8-17-12-20(27-4)23(29-6)21(13-17)28-5/h7,11-13H,1,8-10,14H2,2-6H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 415.49 g/mol, XLogP of 3.68, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 2398662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).