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1-(3-acetylphenyl)-4-[5-ethyl-4-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one

C31H32O2 — CID 130257827

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(3-acetylphenyl)-4-[5-ethyl-4-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one
SMILESCCC1C(CCC(=O)Cc2cccc(C(C)=O)c2)=CC=C1CC1C=CC(c2ccccc2)=C1
InChIInChI=1S/C31H32O2/c1-3-31-26(16-17-30(33)21-23-8-7-11-27(18-23)22(2)32)14-15-29(31)20-24-12-13-28(19-24)25-9-5-4-6-10-25/h4-15,18-19,24,31H,3,16-17,20-21H2,1-2H3
InChIKeyQVUNAXKPZFOGMA-UHFFFAOYSA-N
MW436.60 g/mol
LogP7.33
Rot. Bonds10

About 1-(3-acetylphenyl)-4-[5-ethyl-4-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one

1-(3-acetylphenyl)-4-[5-ethyl-4-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one (PubChem CID 130257827) has the molecular formula C31H32O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-4-[5-ethyl-4-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one.

Molecular Properties

Compound Name1-(3-acetylphenyl)-4-[5-ethyl-4-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one
PubChem CID130257827
Molecular FormulaC31H32O2
Molecular Weight436.60 g/mol
Exact Mass436.24
IUPAC Name1-(3-acetylphenyl)-4-[5-ethyl-4-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one
SMILESCCC1C(CCC(=O)Cc2cccc(C(C)=O)c2)=CC=C1CC1C=CC(c2ccccc2)=C1
InChIInChI=1S/C31H32O2/c1-3-31-26(16-17-30(33)21-23-8-7-11-27(18-23)22(2)32)14-15-29(31)20-24-12-13-28(19-24)25-9-5-4-6-10-25/h4-15,18-19,24,31H,3,16-17,20-21H2,1-2H3
InChIKeyQVUNAXKPZFOGMA-UHFFFAOYSA-N
XLogP7.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-4-[5-ethyl-4-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one?
The IUPAC name of 1-(3-acetylphenyl)-4-[5-ethyl-4-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one (CID 130257827) is 1-(3-acetylphenyl)-4-[5-ethyl-4-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one.
What is the SMILES notation for 1-(3-acetylphenyl)-4-[5-ethyl-4-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one?
The canonical SMILES for 1-(3-acetylphenyl)-4-[5-ethyl-4-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one is CCC1C(CCC(=O)Cc2cccc(C(C)=O)c2)=CC=C1CC1C=CC(c2ccccc2)=C1.
What is the InChIKey of 1-(3-acetylphenyl)-4-[5-ethyl-4-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one?
The InChIKey is QVUNAXKPZFOGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O2/c1-3-31-26(16-17-30(33)21-23-8-7-11-27(18-23)22(2)32)14-15-29(31)20-24-12-13-28(19-24)25-9-5-4-6-10-25/h4-15,18-19,24,31H,3,16-17,20-21H2,1-2H3.
What are the key properties of 1-(3-acetylphenyl)-4-[5-ethyl-4-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one?
1-(3-acetylphenyl)-4-[5-ethyl-4-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one has a molecular weight of 436.60 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-4-[5-ethyl-4-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]cyclopenta-1,3-dien-1-yl]butan-2-one is sourced from PubChem (CID 130257827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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