4-ethoxy-2-(furan-2-ylmethyl)-1,3-dimethylcyclohepta[c]pyrrol-8-one

C18H19NO3 — CID 672059

IUPAC4-ethoxy-2-(furan-2-ylmethyl)-1,3-dimethylcyclohepta[c]pyrrol-8-one
SMILESCCOc1cccc(=O)c2c(C)n(Cc3ccco3)c(C)c12
InChIInChI=1S/C18H19NO3/c1-4-21-16-9-5-8-15(20)17-12(2)19(13(3)18(16)17)11-14-7-6-10-22-14/h5-10H,4,11H2,1-3H3
InChIKeyISHXVLZPDPGYPV-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.66
Rot. Bonds4

About 4-ethoxy-2-(furan-2-ylmethyl)-1,3-dimethylcyclohepta[c]pyrrol-8-one

4-ethoxy-2-(furan-2-ylmethyl)-1,3-dimethylcyclohepta[c]pyrrol-8-one (PubChem CID 672059) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-ethoxy-2-(furan-2-ylmethyl)-1,3-dimethylcyclohepta[c]pyrrol-8-one.

Molecular Properties

Compound Name4-ethoxy-2-(furan-2-ylmethyl)-1,3-dimethylcyclohepta[c]pyrrol-8-one
PubChem CID672059
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name4-ethoxy-2-(furan-2-ylmethyl)-1,3-dimethylcyclohepta[c]pyrrol-8-one
SMILESCCOc1cccc(=O)c2c(C)n(Cc3ccco3)c(C)c12
InChIInChI=1S/C18H19NO3/c1-4-21-16-9-5-8-15(20)17-12(2)19(13(3)18(16)17)11-14-7-6-10-22-14/h5-10H,4,11H2,1-3H3
InChIKeyISHXVLZPDPGYPV-UHFFFAOYSA-N
XLogP3.66
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-1-(1-((furan-2-yl)methyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
CID 1537038
1-((furan-2-yl)methyl)-2,5-dimethyl-1H-pyrrole
CID 2378281
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 2403508
8-ethoxy-1,3-dimethyl-2-(tetrahydrofuran-2-ylmethyl)cyclohepta[c]pyrrol-4(2H)-one
CID 3147445
1-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone
CID 2313814
1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 2414080
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate
CID 2659395
ethyl 4-{[(2-furylmethyl)(methyl)amino]sulfonyl}-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 20927355
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 4782977
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6296250
1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 4962470
dimethyl 1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate
CID 758247

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(furan-2-ylmethyl)-1,3-dimethylcyclohepta[c]pyrrol-8-one?
The IUPAC name of 4-ethoxy-2-(furan-2-ylmethyl)-1,3-dimethylcyclohepta[c]pyrrol-8-one (CID 672059) is 4-ethoxy-2-(furan-2-ylmethyl)-1,3-dimethylcyclohepta[c]pyrrol-8-one.
What is the SMILES notation for 4-ethoxy-2-(furan-2-ylmethyl)-1,3-dimethylcyclohepta[c]pyrrol-8-one?
The canonical SMILES for 4-ethoxy-2-(furan-2-ylmethyl)-1,3-dimethylcyclohepta[c]pyrrol-8-one is CCOc1cccc(=O)c2c(C)n(Cc3ccco3)c(C)c12.
What is the InChIKey of 4-ethoxy-2-(furan-2-ylmethyl)-1,3-dimethylcyclohepta[c]pyrrol-8-one?
The InChIKey is ISHXVLZPDPGYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-4-21-16-9-5-8-15(20)17-12(2)19(13(3)18(16)17)11-14-7-6-10-22-14/h5-10H,4,11H2,1-3H3.
What are the key properties of 4-ethoxy-2-(furan-2-ylmethyl)-1,3-dimethylcyclohepta[c]pyrrol-8-one?
4-ethoxy-2-(furan-2-ylmethyl)-1,3-dimethylcyclohepta[c]pyrrol-8-one has a molecular weight of 297.35 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(furan-2-ylmethyl)-1,3-dimethylcyclohepta[c]pyrrol-8-one is sourced from PubChem (CID 672059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).