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

C28H28O6 — CID 162643468

IUPAC[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] propanoate
SMILESCCC(=O)Oc1ccc(-c2cc(=O)c3c(o2)C(CC)(CC)C(=O)C(CC)=C3O)c2ccccc12
InChIInChI=1S/C28H28O6/c1-5-16-25(31)24-20(29)15-22(34-27(24)28(7-3,8-4)26(16)32)19-13-14-21(33-23(30)6-2)18-12-10-9-11-17(18)19/h9-15,31H,5-8H2,1-4H3
InChIKeyTXXZKMYESWZEKU-UHFFFAOYSA-N
MW460.53 g/mol
LogP6.09
Rot. Bonds6

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

[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] propanoate (PubChem CID 162643468) has the molecular formula C28H28O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] propanoate.

Molecular Properties

Compound Name[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] propanoate
PubChem CID162643468
Molecular FormulaC28H28O6
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] propanoate
SMILESCCC(=O)Oc1ccc(-c2cc(=O)c3c(o2)C(CC)(CC)C(=O)C(CC)=C3O)c2ccccc12
InChIInChI=1S/C28H28O6/c1-5-16-25(31)24-20(29)15-22(34-27(24)28(7-3,8-4)26(16)32)19-13-14-21(33-23(30)6-2)18-12-10-9-11-17(18)19/h9-15,31H,5-8H2,1-4H3
InChIKeyTXXZKMYESWZEKU-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 [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] propanoate?
The IUPAC name of [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] propanoate (CID 162643468) is [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] propanoate.
What is the SMILES notation for [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] propanoate?
The canonical SMILES for [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] propanoate is CCC(=O)Oc1ccc(-c2cc(=O)c3c(o2)C(CC)(CC)C(=O)C(CC)=C3O)c2ccccc12.
What is the InChIKey of [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] propanoate?
The InChIKey is TXXZKMYESWZEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O6/c1-5-16-25(31)24-20(29)15-22(34-27(24)28(7-3,8-4)26(16)32)19-13-14-21(33-23(30)6-2)18-12-10-9-11-17(18)19/h9-15,31H,5-8H2,1-4H3.
What are the key properties of [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] propanoate?
[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-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 [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] propanoate is sourced from PubChem (CID 162643468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).