ethane;3-(2-ethyl-3-propylphenyl)-7-hydroxyisochromen-1-one

C22H26O3 — CID 144930610

IUPACethane;3-(2-ethyl-3-propylphenyl)-7-hydroxyisochromen-1-one
SMILESCC.CCCc1cccc(-c2cc3ccc(O)cc3c(=O)o2)c1CC
InChIInChI=1S/C20H20O3.C2H6/c1-3-6-13-7-5-8-17(16(13)4-2)19-11-14-9-10-15(21)12-18(14)20(22)23-19;1-2/h5,7-12,21H,3-4,6H2,1-2H3;1-2H3
InChIKeyWSVFTHXEMQVLCK-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.71
Rot. Bonds4

About ethane;3-(2-ethyl-3-propylphenyl)-7-hydroxyisochromen-1-one

ethane;3-(2-ethyl-3-propylphenyl)-7-hydroxyisochromen-1-one (PubChem CID 144930610) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is ethane;3-(2-ethyl-3-propylphenyl)-7-hydroxyisochromen-1-one.

Molecular Properties

Compound Nameethane;3-(2-ethyl-3-propylphenyl)-7-hydroxyisochromen-1-one
PubChem CID144930610
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Nameethane;3-(2-ethyl-3-propylphenyl)-7-hydroxyisochromen-1-one
SMILESCC.CCCc1cccc(-c2cc3ccc(O)cc3c(=O)o2)c1CC
InChIInChI=1S/C20H20O3.C2H6/c1-3-6-13-7-5-8-17(16(13)4-2)19-11-14-9-10-15(21)12-18(14)20(22)23-19;1-2/h5,7-12,21H,3-4,6H2,1-2H3;1-2H3
InChIKeyWSVFTHXEMQVLCK-UHFFFAOYSA-N
XLogP5.71
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethyl-3-methylphenyl)-7-hydroxyisochromen-1-one
CID 118407904
7-hydroxy-3-(3-methylphenyl)isochromen-1-one
CID 118395492
3-ethyl-2-(2-ethylphenyl)-6-hydroxychromen-4-one
CID 175502832
3-naphthalen-1-ylisochromen-1-one
CID 46868593
3-(2,3-diethylphenyl)phenol
CID 101302379
3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one
CID 102166780
2-ethyl-4-propylnaphthalen-1-ol
CID 19868304
6-methyl-5-propylnaphthalen-2-ol
CID 144690902
(3-hydroxyphenyl) 2,3-dipropylbenzenesulfonate
CID 54452187
4-ethyl-7-hydroxy-3-methylchromen-2-one
CID 13309299
2-(2,3-dipropylphenyl)sulfanylbenzene-1,4-diol
CID 23109193
3-(2-methylphenyl)-7-nitrosoisochromen-1-one
CID 138613154

Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-ethyl-3-propylphenyl)-7-hydroxyisochromen-1-one?
The IUPAC name of ethane;3-(2-ethyl-3-propylphenyl)-7-hydroxyisochromen-1-one (CID 144930610) is ethane;3-(2-ethyl-3-propylphenyl)-7-hydroxyisochromen-1-one.
What is the SMILES notation for ethane;3-(2-ethyl-3-propylphenyl)-7-hydroxyisochromen-1-one?
The canonical SMILES for ethane;3-(2-ethyl-3-propylphenyl)-7-hydroxyisochromen-1-one is CC.CCCc1cccc(-c2cc3ccc(O)cc3c(=O)o2)c1CC.
What is the InChIKey of ethane;3-(2-ethyl-3-propylphenyl)-7-hydroxyisochromen-1-one?
The InChIKey is WSVFTHXEMQVLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3.C2H6/c1-3-6-13-7-5-8-17(16(13)4-2)19-11-14-9-10-15(21)12-18(14)20(22)23-19;1-2/h5,7-12,21H,3-4,6H2,1-2H3;1-2H3.
What are the key properties of ethane;3-(2-ethyl-3-propylphenyl)-7-hydroxyisochromen-1-one?
ethane;3-(2-ethyl-3-propylphenyl)-7-hydroxyisochromen-1-one has a molecular weight of 338.45 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-ethyl-3-propylphenyl)-7-hydroxyisochromen-1-one is sourced from PubChem (CID 144930610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).