2-(3,4-dimethylphenyl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione

C23H26O4 — CID 46938414

IUPAC2-(3,4-dimethylphenyl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione
SMILESCCC1=C(O)c2c(oc(-c3ccc(C)c(C)c3)cc2=O)C(CC)(CC)C1=O
InChIInChI=1S/C23H26O4/c1-6-16-20(25)19-17(24)12-18(15-10-9-13(4)14(5)11-15)27-22(19)23(7-2,8-3)21(16)26/h9-12,25H,6-8H2,1-5H3
InChIKeyNUFRNLJKQMNIIP-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.24
Rot. Bonds4

About 2-(3,4-dimethylphenyl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione

2-(3,4-dimethylphenyl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione (PubChem CID 46938414) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione
PubChem CID46938414
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name2-(3,4-dimethylphenyl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione
SMILESCCC1=C(O)c2c(oc(-c3ccc(C)c(C)c3)cc2=O)C(CC)(CC)C1=O
InChIInChI=1S/C23H26O4/c1-6-16-20(25)19-17(24)12-18(15-10-9-13(4)14(5)11-15)27-22(19)23(7-2,8-3)21(16)26/h9-12,25H,6-8H2,1-5H3
InChIKeyNUFRNLJKQMNIIP-UHFFFAOYSA-N
XLogP5.24
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione?
The IUPAC name of 2-(3,4-dimethylphenyl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione (CID 46938414) is 2-(3,4-dimethylphenyl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione?
The canonical SMILES for 2-(3,4-dimethylphenyl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione is CCC1=C(O)c2c(oc(-c3ccc(C)c(C)c3)cc2=O)C(CC)(CC)C1=O.
What is the InChIKey of 2-(3,4-dimethylphenyl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione?
The InChIKey is NUFRNLJKQMNIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-6-16-20(25)19-17(24)12-18(15-10-9-13(4)14(5)11-15)27-22(19)23(7-2,8-3)21(16)26/h9-12,25H,6-8H2,1-5H3.
What are the key properties of 2-(3,4-dimethylphenyl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione?
2-(3,4-dimethylphenyl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione has a molecular weight of 366.46 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-6,8,8-triethyl-5-hydroxychromene-4,7-dione is sourced from PubChem (CID 46938414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).