[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate

C23H27NO5 — CID 7791055

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)ccc1OC
InChIInChI=1S/C23H27NO5/c1-5-28-22-13-17(6-10-21(22)27-4)7-11-23(26)29-14-20(25)19-12-15(2)24(16(19)3)18-8-9-18/h6-7,10-13,18H,5,8-9,14H2,1-4H3/b11-7+
InChIKeyIKUYELVQEBYLCZ-YRNVUSSQSA-N
MW397.47 g/mol
LogP4.29
Rot. Bonds9

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 7791055) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID7791055
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)ccc1OC
InChIInChI=1S/C23H27NO5/c1-5-28-22-13-17(6-10-21(22)27-4)7-11-23(26)29-14-20(25)19-12-15(2)24(16(19)3)18-8-9-18/h6-7,10-13,18H,5,8-9,14H2,1-4H3/b11-7+
InChIKeyIKUYELVQEBYLCZ-YRNVUSSQSA-N
XLogP4.29
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-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-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675327
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 55310208
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 42984299
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253487
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882250
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663769
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726256
4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde
CID 8009561
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 30782197
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791065
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892629
4-O-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851556

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 7791055) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate is CCOc1cc(/C=C/C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)ccc1OC.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is IKUYELVQEBYLCZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H27NO5/c1-5-28-22-13-17(6-10-21(22)27-4)7-11-23(26)29-14-20(25)19-12-15(2)24(16(19)3)18-8-9-18/h6-7,10-13,18H,5,8-9,14H2,1-4H3/b11-7+.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 397.47 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7791055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).