[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

C24H29NO5 — CID 7617861

IUPAC[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)Cc2coc3c(C)c(C)ccc23)c1C
InChIInChI=1S/C24H29NO5/c1-15-7-8-20-19(13-30-24(20)17(15)3)12-23(27)29-14-22(26)21-11-16(2)25(18(21)4)9-6-10-28-5/h7-8,11,13H,6,9-10,12,14H2,1-5H3
InChIKeyRWIRGTHVEWQASM-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.47
Rot. Bonds9

About [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 7617861) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID7617861
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)Cc2coc3c(C)c(C)ccc23)c1C
InChIInChI=1S/C24H29NO5/c1-15-7-8-20-19(13-30-24(20)17(15)3)12-23(27)29-14-22(26)21-11-16(2)25(18(21)4)9-6-10-28-5/h7-8,11,13H,6,9-10,12,14H2,1-5H3
InChIKeyRWIRGTHVEWQASM-UHFFFAOYSA-N
XLogP4.47
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7415620
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617669
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 55316487
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 41120730
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698318
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316914
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 55379795
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55386078
(2-oxo-2-thiophen-2-ylethyl) 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617945
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500103
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795775
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 16508838

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (CID 7617861) is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is COCCCn1c(C)cc(C(=O)COC(=O)Cc2coc3c(C)c(C)ccc23)c1C.
What is the InChIKey of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is RWIRGTHVEWQASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-15-7-8-20-19(13-30-24(20)17(15)3)12-23(27)29-14-22(26)21-11-16(2)25(18(21)4)9-6-10-28-5/h7-8,11,13H,6,9-10,12,14H2,1-5H3.
What are the key properties of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 411.50 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7617861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).