6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one

C26H26O3 — CID 168858191

IUPAC6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one
SMILESCCC1(CC)CC(=O)c2cc(C3=CC(c4ccc(C(C)=O)cc4)=CC3)ccc2O1
InChIInChI=1S/C26H26O3/c1-4-26(5-2)16-24(28)23-15-22(12-13-25(23)29-26)21-11-10-20(14-21)19-8-6-18(7-9-19)17(3)27/h6-10,12-15H,4-5,11,16H2,1-3H3
InChIKeyHASZIUAHXUKMEI-UHFFFAOYSA-N
MW386.49 g/mol
LogP6.28
Rot. Bonds5

About 6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one

6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one (PubChem CID 168858191) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is 6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one.

Molecular Properties

Compound Name6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one
PubChem CID168858191
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Name6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one
SMILESCCC1(CC)CC(=O)c2cc(C3=CC(c4ccc(C(C)=O)cc4)=CC3)ccc2O1
InChIInChI=1S/C26H26O3/c1-4-26(5-2)16-24(28)23-15-22(12-13-25(23)29-26)21-11-10-20(14-21)19-8-6-18(7-9-19)17(3)27/h6-10,12-15H,4-5,11,16H2,1-3H3
InChIKeyHASZIUAHXUKMEI-UHFFFAOYSA-N
XLogP6.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-[2-ethyl-2-(hydroxymethyl)-4-oxo-3H-chromen-6-yl]furan-3-yl]benzoic acid
CID 170027347
2,2-diethyl-6-isocyano-3H-chromen-4-one
CID 159214413
4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid
CID 170935976
6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 102064909
(2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 162851495
6-[3-(3-amino-4-nitrosophenyl)-1,2,4-oxadiazol-5-yl]-2,2-diethyl-3H-chromen-4-one
CID 170935966
acetic acid;2,2-diethyl-6-isocyano-3H-chromen-4-one;(2,2-diethyl-4-oxo-3H-chromen-6-yl) formate
CID 159455381
2-ethyl-6-methoxy-2-(methoxymethyl)-3H-chromen-4-one
CID 114673860
2,2-diethyl-6-[3-[4-(3-methylbut-1-en-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]-4-methylidene-1,3-dihydronaphthalene
CID 158492735
2,2-diethyl-7-fluoro-3H-chromen-4-one
CID 67362507
1-[4-(4-sulfanylphenyl)phenyl]ethanone
CID 12851397
6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one
CID 162265916

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one?
The IUPAC name of 6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one (CID 168858191) is 6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one.
What is the SMILES notation for 6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one?
The canonical SMILES for 6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one is CCC1(CC)CC(=O)c2cc(C3=CC(c4ccc(C(C)=O)cc4)=CC3)ccc2O1.
What is the InChIKey of 6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one?
The InChIKey is HASZIUAHXUKMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O3/c1-4-26(5-2)16-24(28)23-15-22(12-13-25(23)29-26)21-11-10-20(14-21)19-8-6-18(7-9-19)17(3)27/h6-10,12-15H,4-5,11,16H2,1-3H3.
What are the key properties of 6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one?
6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one has a molecular weight of 386.49 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-acetylphenyl)cyclopenta-1,3-dien-1-yl]-2,2-diethyl-3H-chromen-4-one is sourced from PubChem (CID 168858191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).