6,8,8-triethyl-5-hydroxy-2-(4-methylnaphthalen-1-yl)chromene-4,7-dione

C26H26O4 — CID 51039196

IUPAC6,8,8-triethyl-5-hydroxy-2-(4-methylnaphthalen-1-yl)chromene-4,7-dione
SMILESCCC1=C(O)c2c(oc(-c3ccc(C)c4ccccc34)cc2=O)C(CC)(CC)C1=O
InChIInChI=1S/C26H26O4/c1-5-16-23(28)22-20(27)14-21(30-25(22)26(6-2,7-3)24(16)29)19-13-12-15(4)17-10-8-9-11-18(17)19/h8-14,28H,5-7H2,1-4H3
InChIKeyXFRIKLVBNSDAIW-UHFFFAOYSA-N
MW402.49 g/mol
LogP6.09
Rot. Bonds4

About 6,8,8-triethyl-5-hydroxy-2-(4-methylnaphthalen-1-yl)chromene-4,7-dione

6,8,8-triethyl-5-hydroxy-2-(4-methylnaphthalen-1-yl)chromene-4,7-dione (PubChem CID 51039196) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is 6,8,8-triethyl-5-hydroxy-2-(4-methylnaphthalen-1-yl)chromene-4,7-dione.

Molecular Properties

Compound Name6,8,8-triethyl-5-hydroxy-2-(4-methylnaphthalen-1-yl)chromene-4,7-dione
PubChem CID51039196
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name6,8,8-triethyl-5-hydroxy-2-(4-methylnaphthalen-1-yl)chromene-4,7-dione
SMILESCCC1=C(O)c2c(oc(-c3ccc(C)c4ccccc34)cc2=O)C(CC)(CC)C1=O
InChIInChI=1S/C26H26O4/c1-5-16-23(28)22-20(27)14-21(30-25(22)26(6-2,7-3)24(16)29)19-13-12-15(4)17-10-8-9-11-18(17)19/h8-14,28H,5-7H2,1-4H3
InChIKeyXFRIKLVBNSDAIW-UHFFFAOYSA-N
XLogP6.09
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,8,8-triethyl-5-hydroxy-2-(4-methylnaphthalen-1-yl)chromene-4,7-dione?
The IUPAC name of 6,8,8-triethyl-5-hydroxy-2-(4-methylnaphthalen-1-yl)chromene-4,7-dione (CID 51039196) is 6,8,8-triethyl-5-hydroxy-2-(4-methylnaphthalen-1-yl)chromene-4,7-dione.
What is the SMILES notation for 6,8,8-triethyl-5-hydroxy-2-(4-methylnaphthalen-1-yl)chromene-4,7-dione?
The canonical SMILES for 6,8,8-triethyl-5-hydroxy-2-(4-methylnaphthalen-1-yl)chromene-4,7-dione is CCC1=C(O)c2c(oc(-c3ccc(C)c4ccccc34)cc2=O)C(CC)(CC)C1=O.
What is the InChIKey of 6,8,8-triethyl-5-hydroxy-2-(4-methylnaphthalen-1-yl)chromene-4,7-dione?
The InChIKey is XFRIKLVBNSDAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-5-16-23(28)22-20(27)14-21(30-25(22)26(6-2,7-3)24(16)29)19-13-12-15(4)17-10-8-9-11-18(17)19/h8-14,28H,5-7H2,1-4H3.
What are the key properties of 6,8,8-triethyl-5-hydroxy-2-(4-methylnaphthalen-1-yl)chromene-4,7-dione?
6,8,8-triethyl-5-hydroxy-2-(4-methylnaphthalen-1-yl)chromene-4,7-dione has a molecular weight of 402.49 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,8-triethyl-5-hydroxy-2-(4-methylnaphthalen-1-yl)chromene-4,7-dione is sourced from PubChem (CID 51039196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).