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

C26H24O4 — CID 90356896

IUPAC3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(C2CC(=O)c3cc(CCC(=O)O)ccc3O2)c1
InChIInChI=1S/C26H24O4/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/h3-9,11,13-14,24H,10,12,15H2,1-2H3,(H,28,29)
InChIKeyOOLJCIFYWVPOMS-UHFFFAOYSA-N
MW400.47 g/mol
LogP5.69
Rot. Bonds5

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

3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid (PubChem CID 90356896) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is 3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid
PubChem CID90356896
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Name3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(C2CC(=O)c3cc(CCC(=O)O)ccc3O2)c1
InChIInChI=1S/C26H24O4/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/h3-9,11,13-14,24H,10,12,15H2,1-2H3,(H,28,29)
InChIKeyOOLJCIFYWVPOMS-UHFFFAOYSA-N
XLogP5.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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?
The IUPAC name of 3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid (CID 90356896) is 3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid?
The canonical SMILES for 3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid is 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?
The InChIKey is OOLJCIFYWVPOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O4/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/h3-9,11,13-14,24H,10,12,15H2,1-2H3,(H,28,29).
What are the key properties of 3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid?
3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid has a molecular weight of 400.47 g/mol, XLogP of 5.69, 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 is sourced from PubChem (CID 90356896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).