3,3-dimethyl-6-phenoxy-2H-inden-1-one

C17H16O2 — CID 79837455

IUPAC3,3-dimethyl-6-phenoxy-2H-inden-1-one
SMILESCC1(C)CC(=O)c2cc(Oc3ccccc3)ccc21
InChIInChI=1S/C17H16O2/c1-17(2)11-16(18)14-10-13(8-9-15(14)17)19-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyQDWHFVFVTOWBSI-UHFFFAOYSA-N
MW252.31 g/mol
LogP4.34
Rot. Bonds2

About 3,3-dimethyl-6-phenoxy-2H-inden-1-one

3,3-dimethyl-6-phenoxy-2H-inden-1-one (PubChem CID 79837455) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3,3-dimethyl-6-phenoxy-2H-inden-1-one.

Molecular Properties

Compound Name3,3-dimethyl-6-phenoxy-2H-inden-1-one
PubChem CID79837455
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name3,3-dimethyl-6-phenoxy-2H-inden-1-one
SMILESCC1(C)CC(=O)c2cc(Oc3ccccc3)ccc21
InChIInChI=1S/C17H16O2/c1-17(2)11-16(18)14-10-13(8-9-15(14)17)19-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyQDWHFVFVTOWBSI-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 62730603
6-phenoxy-1,3-dihydroindol-2-one
CID 70875374
6-butan-2-yl-3,3-dimethyl-2H-inden-1-one
CID 79837924
3,3-diethyl-6-methoxy-2H-inden-1-one
CID 19036614
5-[4-[4-(2-phenylethynyl)phenoxy]phenoxy]indene-1,3-dione
CID 54059446
1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene
CID 167430627
1-phenoxy-4-(3-phenylphenoxy)benzene
CID 14832823
10,10-dimethyl-5H-indeno[2,1-a]indene;3,3-dimethyl-2H-inden-1-one;phenylhydrazine;hydrochloride
CID 160680008
3,3,5,5-tetramethyl-6,7-dihydro-2H-s-indacen-1-one
CID 165353647
3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135678181
3,3-bis(4-phenoxyphenyl)-2-benzofuran-1-one
CID 10920180
2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione
CID 4522874

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-phenoxy-2H-inden-1-one?
The IUPAC name of 3,3-dimethyl-6-phenoxy-2H-inden-1-one (CID 79837455) is 3,3-dimethyl-6-phenoxy-2H-inden-1-one.
What is the SMILES notation for 3,3-dimethyl-6-phenoxy-2H-inden-1-one?
The canonical SMILES for 3,3-dimethyl-6-phenoxy-2H-inden-1-one is CC1(C)CC(=O)c2cc(Oc3ccccc3)ccc21.
What is the InChIKey of 3,3-dimethyl-6-phenoxy-2H-inden-1-one?
The InChIKey is QDWHFVFVTOWBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-17(2)11-16(18)14-10-13(8-9-15(14)17)19-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of 3,3-dimethyl-6-phenoxy-2H-inden-1-one?
3,3-dimethyl-6-phenoxy-2H-inden-1-one has a molecular weight of 252.31 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-phenoxy-2H-inden-1-one is sourced from PubChem (CID 79837455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).