1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone

C21H20O — CID 102213897

IUPAC1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone
SMILESCC(=O)c1cc(-c2ccccc2)c2ccc(C(C)C)ccc1-2
InChIInChI=1S/C21H20O/c1-14(2)16-9-11-18-19(12-10-16)21(13-20(18)15(3)22)17-7-5-4-6-8-17/h4-14H,1-3H3
InChIKeyYSJKRLYZGANGRW-UHFFFAOYSA-N
MW288.39 g/mol
LogP5.78
Rot. Bonds3

About 1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone

1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone (PubChem CID 102213897) has the molecular formula C21H20O and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone
PubChem CID102213897
Molecular FormulaC21H20O
Molecular Weight288.39 g/mol
Exact Mass288.15
IUPAC Name1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone
SMILESCC(=O)c1cc(-c2ccccc2)c2ccc(C(C)C)ccc1-2
InChIInChI=1S/C21H20O/c1-14(2)16-9-11-18-19(12-10-16)21(13-20(18)15(3)22)17-7-5-4-6-8-17/h4-14H,1-3H3
InChIKeyYSJKRLYZGANGRW-UHFFFAOYSA-N
XLogP5.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.39
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-phenyl-6-(2-phenylethyl)azulen-1-yl]ethanone
CID 122403819
2-phenyl-5-propan-2-ylbenzohydrazide
CID 162373085
acetic acid;cumene
CID 172767405
1-(3-phenyl-2-propan-2-ylphenyl)ethanone
CID 139652419
methyl 2-(3,4-diphenylphenyl)propanoate
CID 139706154
1-[4-(5-acetyl-2-phenylphenyl)phenyl]ethanone
CID 141053686
1-[3-[3-(3-acetyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)azulene-1-carbonyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethanone
CID 102042073
1-(2-chloro-5-propan-2-ylphenyl)ethanone
CID 83988508
1-[2-chloro-4-(4-propan-2-ylphenyl)phenyl]ethanone
CID 82771006
1-chloro-2-phenyl-4-propan-2-ylbenzene
CID 59853112
1-[3-(4-propan-2-ylphenyl)phenyl]ethanone
CID 61034135
2,6-diphenyl-4-propan-2-ylphenol
CID 155045328

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone?
The IUPAC name of 1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone (CID 102213897) is 1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone.
What is the SMILES notation for 1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone?
The canonical SMILES for 1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone is CC(=O)c1cc(-c2ccccc2)c2ccc(C(C)C)ccc1-2.
What is the InChIKey of 1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone?
The InChIKey is YSJKRLYZGANGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O/c1-14(2)16-9-11-18-19(12-10-16)21(13-20(18)15(3)22)17-7-5-4-6-8-17/h4-14H,1-3H3.
What are the key properties of 1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone?
1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone has a molecular weight of 288.39 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone is sourced from PubChem (CID 102213897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).