[1-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] propanoate

C28H28O6 — CID 132580729

IUPAC[1-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] propanoate
SMILESCCC(=O)Oc1ccc2ccccc2c1-c1cc(=O)c2c(o1)C(CC)(CC)C(=O)C(CC)=C2O
InChIInChI=1S/C28H28O6/c1-5-17-25(31)24-19(29)15-21(34-27(24)28(7-3,8-4)26(17)32)23-18-12-10-9-11-16(18)13-14-20(23)33-22(30)6-2/h9-15,31H,5-8H2,1-4H3
InChIKeyDYBRGSFIKSNBNU-UHFFFAOYSA-N
MW460.53 g/mol
LogP6.09
Rot. Bonds6

About [1-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] propanoate

[1-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] propanoate (PubChem CID 132580729) has the molecular formula C28H28O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is [1-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] propanoate.

Molecular Properties

Compound Name[1-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] propanoate
PubChem CID132580729
Molecular FormulaC28H28O6
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name[1-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] propanoate
SMILESCCC(=O)Oc1ccc2ccccc2c1-c1cc(=O)c2c(o1)C(CC)(CC)C(=O)C(CC)=C2O
InChIInChI=1S/C28H28O6/c1-5-17-25(31)24-19(29)15-21(34-27(24)28(7-3,8-4)26(17)32)23-18-12-10-9-11-16(18)13-14-20(23)33-22(30)6-2/h9-15,31H,5-8H2,1-4H3
InChIKeyDYBRGSFIKSNBNU-UHFFFAOYSA-N
XLogP6.09
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] propanoate?
The IUPAC name of [1-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] propanoate (CID 132580729) is [1-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] propanoate.
What is the SMILES notation for [1-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] propanoate?
The canonical SMILES for [1-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] propanoate is CCC(=O)Oc1ccc2ccccc2c1-c1cc(=O)c2c(o1)C(CC)(CC)C(=O)C(CC)=C2O.
What is the InChIKey of [1-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] propanoate?
The InChIKey is DYBRGSFIKSNBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O6/c1-5-17-25(31)24-19(29)15-21(34-27(24)28(7-3,8-4)26(17)32)23-18-12-10-9-11-16(18)13-14-20(23)33-22(30)6-2/h9-15,31H,5-8H2,1-4H3.
What are the key properties of [1-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] propanoate?
[1-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] propanoate has a molecular weight of 460.53 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] propanoate is sourced from PubChem (CID 132580729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).