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

C29H30O6 — CID 162649331

IUPAC[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] butanoate
SMILESCCCC(=O)Oc1ccc(-c2cc(=O)c3c(o2)C(CC)(CC)C(=O)C(CC)=C3O)c2ccccc12
InChIInChI=1S/C29H30O6/c1-5-11-24(31)34-22-15-14-20(18-12-9-10-13-19(18)22)23-16-21(30)25-26(32)17(6-2)27(33)29(7-3,8-4)28(25)35-23/h9-10,12-16,32H,5-8,11H2,1-4H3
InChIKeyAIENBKUYYHLFKV-UHFFFAOYSA-N
MW474.55 g/mol
LogP6.49
Rot. Bonds7

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

[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] butanoate (PubChem CID 162649331) has the molecular formula C29H30O6 and a molecular weight of 474.55 g/mol. Its IUPAC name is [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] butanoate.

Molecular Properties

Compound Name[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] butanoate
PubChem CID162649331
Molecular FormulaC29H30O6
Molecular Weight474.55 g/mol
Exact Mass474.20
IUPAC Name[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] butanoate
SMILESCCCC(=O)Oc1ccc(-c2cc(=O)c3c(o2)C(CC)(CC)C(=O)C(CC)=C3O)c2ccccc12
InChIInChI=1S/C29H30O6/c1-5-11-24(31)34-22-15-14-20(18-12-9-10-13-19(18)22)23-16-21(30)25-26(32)17(6-2)27(33)29(7-3,8-4)28(25)35-23/h9-10,12-16,32H,5-8,11H2,1-4H3
InChIKeyAIENBKUYYHLFKV-UHFFFAOYSA-N
XLogP6.49
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 56.49
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] butanoate?
The IUPAC name of [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] butanoate (CID 162649331) is [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] butanoate.
What is the SMILES notation for [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] butanoate?
The canonical SMILES for [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] butanoate is CCCC(=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] butanoate?
The InChIKey is AIENBKUYYHLFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O6/c1-5-11-24(31)34-22-15-14-20(18-12-9-10-13-19(18)22)23-16-21(30)25-26(32)17(6-2)27(33)29(7-3,8-4)28(25)35-23/h9-10,12-16,32H,5-8,11H2,1-4H3.
What are the key properties of [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] butanoate?
[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] butanoate has a molecular weight of 474.55 g/mol, XLogP of 6.49, 7 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] butanoate is sourced from PubChem (CID 162649331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).