4-[5-ethyl-4-[3-(furan-2-yl)-3-oxopropyl]cyclopenta-1,3-dien-1-yl]-1-(3-methylphenyl)butan-2-one

C25H28O3 — CID 130257949

IUPAC4-[5-ethyl-4-[3-(furan-2-yl)-3-oxopropyl]cyclopenta-1,3-dien-1-yl]-1-(3-methylphenyl)butan-2-one
SMILESCCC1C(CCC(=O)Cc2cccc(C)c2)=CC=C1CCC(=O)c1ccco1
InChIInChI=1S/C25H28O3/c1-3-23-20(11-13-22(26)17-19-7-4-6-18(2)16-19)9-10-21(23)12-14-24(27)25-8-5-15-28-25/h4-10,15-16,23H,3,11-14,17H2,1-2H3
InChIKeyASHRNPCVJOCIDG-UHFFFAOYSA-N
MW376.50 g/mol
LogP6.04
Rot. Bonds10

About 4-[5-ethyl-4-[3-(furan-2-yl)-3-oxopropyl]cyclopenta-1,3-dien-1-yl]-1-(3-methylphenyl)butan-2-one

4-[5-ethyl-4-[3-(furan-2-yl)-3-oxopropyl]cyclopenta-1,3-dien-1-yl]-1-(3-methylphenyl)butan-2-one (PubChem CID 130257949) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-[5-ethyl-4-[3-(furan-2-yl)-3-oxopropyl]cyclopenta-1,3-dien-1-yl]-1-(3-methylphenyl)butan-2-one.

Molecular Properties

Compound Name4-[5-ethyl-4-[3-(furan-2-yl)-3-oxopropyl]cyclopenta-1,3-dien-1-yl]-1-(3-methylphenyl)butan-2-one
PubChem CID130257949
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name4-[5-ethyl-4-[3-(furan-2-yl)-3-oxopropyl]cyclopenta-1,3-dien-1-yl]-1-(3-methylphenyl)butan-2-one
SMILESCCC1C(CCC(=O)Cc2cccc(C)c2)=CC=C1CCC(=O)c1ccco1
InChIInChI=1S/C25H28O3/c1-3-23-20(11-13-22(26)17-19-7-4-6-18(2)16-19)9-10-21(23)12-14-24(27)25-8-5-15-28-25/h4-10,15-16,23H,3,11-14,17H2,1-2H3
InChIKeyASHRNPCVJOCIDG-UHFFFAOYSA-N
XLogP6.04
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-4-[3-(furan-2-yl)-3-oxopropyl]cyclopenta-1,3-dien-1-yl]-1-(3-methylphenyl)butan-2-one?
The IUPAC name of 4-[5-ethyl-4-[3-(furan-2-yl)-3-oxopropyl]cyclopenta-1,3-dien-1-yl]-1-(3-methylphenyl)butan-2-one (CID 130257949) is 4-[5-ethyl-4-[3-(furan-2-yl)-3-oxopropyl]cyclopenta-1,3-dien-1-yl]-1-(3-methylphenyl)butan-2-one.
What is the SMILES notation for 4-[5-ethyl-4-[3-(furan-2-yl)-3-oxopropyl]cyclopenta-1,3-dien-1-yl]-1-(3-methylphenyl)butan-2-one?
The canonical SMILES for 4-[5-ethyl-4-[3-(furan-2-yl)-3-oxopropyl]cyclopenta-1,3-dien-1-yl]-1-(3-methylphenyl)butan-2-one is CCC1C(CCC(=O)Cc2cccc(C)c2)=CC=C1CCC(=O)c1ccco1.
What is the InChIKey of 4-[5-ethyl-4-[3-(furan-2-yl)-3-oxopropyl]cyclopenta-1,3-dien-1-yl]-1-(3-methylphenyl)butan-2-one?
The InChIKey is ASHRNPCVJOCIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3/c1-3-23-20(11-13-22(26)17-19-7-4-6-18(2)16-19)9-10-21(23)12-14-24(27)25-8-5-15-28-25/h4-10,15-16,23H,3,11-14,17H2,1-2H3.
What are the key properties of 4-[5-ethyl-4-[3-(furan-2-yl)-3-oxopropyl]cyclopenta-1,3-dien-1-yl]-1-(3-methylphenyl)butan-2-one?
4-[5-ethyl-4-[3-(furan-2-yl)-3-oxopropyl]cyclopenta-1,3-dien-1-yl]-1-(3-methylphenyl)butan-2-one has a molecular weight of 376.50 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-4-[3-(furan-2-yl)-3-oxopropyl]cyclopenta-1,3-dien-1-yl]-1-(3-methylphenyl)butan-2-one is sourced from PubChem (CID 130257949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).