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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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).