[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

C23H25NO6 — CID 8675327

IUPAC[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
SMILESCOc1cc(/C=C/C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)cc2c1OCCO2
InChIInChI=1S/C23H25NO6/c1-14-10-18(15(2)24(14)17-5-6-17)19(25)13-30-22(26)7-4-16-11-20(27-3)23-21(12-16)28-8-9-29-23/h4,7,10-12,17H,5-6,8-9,13H2,1-3H3/b7-4+
InChIKeyRLHPKXAUXSJHBF-QPJJXVBHSA-N
MW411.45 g/mol
LogP3.66
Rot. Bonds7

About [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

[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 (PubChem CID 8675327) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID8675327
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[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
SMILESCOc1cc(/C=C/C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)cc2c1OCCO2
InChIInChI=1S/C23H25NO6/c1-14-10-18(15(2)24(14)17-5-6-17)19(25)13-30-22(26)7-4-16-11-20(27-3)23-21(12-16)28-8-9-29-23/h4,7,10-12,17H,5-6,8-9,13H2,1-3H3/b7-4+
InChIKeyRLHPKXAUXSJHBF-QPJJXVBHSA-N
XLogP3.66
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate with MolForge

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Related Compounds

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791055
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675201
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882250
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675061
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3409717
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663769
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675067
[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675073
methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 8675246
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675100
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675022

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(/C=C/C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)cc2c1OCCO2.
What is the InChIKey of [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?
The InChIKey is RLHPKXAUXSJHBF-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H25NO6/c1-14-10-18(15(2)24(14)17-5-6-17)19(25)13-30-22(26)7-4-16-11-20(27-3)23-21(12-16)28-8-9-29-23/h4,7,10-12,17H,5-6,8-9,13H2,1-3H3/b7-4+.
What are the key properties of [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?
[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 has a molecular weight of 411.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 8675327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).