[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate

C23H23NO5 — CID 3267224

IUPAC[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)cc1
InChIInChI=1S/C23H23NO5/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/h4-13H,14-15H2,1-3H3
InChIKeyAIILZIDKMPRZPO-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.19
Rot. Bonds8

About [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 3267224) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
PubChem CID3267224
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)cc1
InChIInChI=1S/C23H23NO5/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/h4-13H,14-15H2,1-3H3
InChIKeyAIILZIDKMPRZPO-UHFFFAOYSA-N
XLogP4.19
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 5218471
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2590398
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861347
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2659413
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607964
methyl 3-[3-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7861604
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7768096
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3985739
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylbenzoate
CID 2659530
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8657041
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7768073
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chlorobenzoate
CID 2653715

Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate (CID 3267224) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-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-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is AIILZIDKMPRZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/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/h4-13H,14-15H2,1-3H3.
What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate?
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 393.44 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3267224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).