3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid;ethane

C28H30O4 — CID 144688939

IUPAC3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid;ethane
SMILESCC.Cc1cccc(C)c1-c1cccc(C2CC(=O)c3cc(CCC(=O)O)ccc3O2)c1
InChIInChI=1S/C26H24O4.C2H6/c1-16-5-3-6-17(2)26(16)20-8-4-7-19(14-20)24-15-22(27)21-13-18(10-12-25(28)29)9-11-23(21)30-24;1-2/h3-9,11,13-14,24H,10,12,15H2,1-2H3,(H,28,29);1-2H3
InChIKeyCARYQUOYDIIZDF-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.72
Rot. Bonds5

About 3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid;ethane

3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid;ethane (PubChem CID 144688939) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is 3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid;ethane.

Molecular Properties

Compound Name3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid;ethane
PubChem CID144688939
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid;ethane
SMILESCC.Cc1cccc(C)c1-c1cccc(C2CC(=O)c3cc(CCC(=O)O)ccc3O2)c1
InChIInChI=1S/C26H24O4.C2H6/c1-16-5-3-6-17(2)26(16)20-8-4-7-19(14-20)24-15-22(27)21-13-18(10-12-25(28)29)9-11-23(21)30-24;1-2/h3-9,11,13-14,24H,10,12,15H2,1-2H3,(H,28,29);1-2H3
InChIKeyCARYQUOYDIIZDF-UHFFFAOYSA-N
XLogP6.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid
CID 90356896
3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
CID 155132304
3-[2-[3-[2,6-dimethyl-4-(2-methylsulfonylethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
CID 118637931
2-[(3S,8S)-3-[3-(2,6-dimethylphenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
CID 71613312
4-oxo-2-phenyl-2,3-dihydrochromene-6-carboxylic acid
CID 5270553
2-(4-ethylphenyl)-6-methyl-2,3-dihydrochromen-4-one
CID 114673641
5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid
CID 118672110
ethane;2-phenyl-2,3-dihydrochromen-4-one
CID 91018475
trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium
CID 10212055
6-bromo-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 114674234
5-hydroxy-2-(4-hydroxy-3-methylphenyl)-2,3-dihydrochromen-4-one
CID 71083960
(2S)-6-bromo-2-phenyl-2,3-dihydrochromen-4-one
CID 71059551

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid;ethane?
The IUPAC name of 3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid;ethane (CID 144688939) is 3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid;ethane.
What is the SMILES notation for 3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid;ethane?
The canonical SMILES for 3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid;ethane is CC.Cc1cccc(C)c1-c1cccc(C2CC(=O)c3cc(CCC(=O)O)ccc3O2)c1.
What is the InChIKey of 3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid;ethane?
The InChIKey is CARYQUOYDIIZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O4.C2H6/c1-16-5-3-6-17(2)26(16)20-8-4-7-19(14-20)24-15-22(27)21-13-18(10-12-25(28)29)9-11-23(21)30-24;1-2/h3-9,11,13-14,24H,10,12,15H2,1-2H3,(H,28,29);1-2H3.
What are the key properties of 3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid;ethane?
3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid;ethane has a molecular weight of 430.54 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid;ethane is sourced from PubChem (CID 144688939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).