[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate

C23H27NO5 — CID 3985739

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1
InChIInChI=1S/C23H27NO5/c1-16-13-21(17(2)24(16)14-20-5-4-12-28-20)22(25)15-29-23(26)11-8-18-6-9-19(27-3)10-7-18/h6-11,13,20H,4-5,12,14-15H2,1-3H3
InChIKeyZQFNJVSWQOMIIR-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.73
Rot. Bonds8

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 3985739) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
PubChem CID3985739
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1
InChIInChI=1S/C23H27NO5/c1-16-13-21(17(2)24(16)14-20-5-4-12-28-20)22(25)15-29-23(26)11-8-18-6-9-19(27-3)10-7-18/h6-11,13,20H,4-5,12,14-15H2,1-3H3
InChIKeyZQFNJVSWQOMIIR-UHFFFAOYSA-N
XLogP3.73
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767149
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852533
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3409717
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 2510295
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 7420325
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 4005909
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4302289
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4658098
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-chlorothiophen-2-yl)prop-2-enoate
CID 42102114
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861347
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850543
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7372453

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate (CID 3985739) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is ZQFNJVSWQOMIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-16-13-21(17(2)24(16)14-20-5-4-12-28-20)22(25)15-29-23(26)11-8-18-6-9-19(27-3)10-7-18/h6-11,13,20H,4-5,12,14-15H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 397.47 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3985739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).