[6-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] (E)-3-phenylprop-2-enoate

C34H30O6 — CID 162645039

IUPAC[6-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] (E)-3-phenylprop-2-enoate
SMILESCCC1=C(O)c2c(oc(-c3ccc4cc(OC(=O)/C=C/c5ccccc5)ccc4c3)cc2=O)C(CC)(CC)C1=O
InChIInChI=1S/C34H30O6/c1-4-26-31(37)30-27(35)20-28(40-33(30)34(5-2,6-3)32(26)38)24-14-13-23-19-25(16-15-22(23)18-24)39-29(36)17-12-21-10-8-7-9-11-21/h7-20,37H,4-6H2,1-3H3/b17-12+
InChIKeyLZTFLKYGDDCXCF-SFQUDFHCSA-N
MW534.61 g/mol
LogP7.40
Rot. Bonds7

About [6-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] (E)-3-phenylprop-2-enoate

[6-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 162645039) has the molecular formula C34H30O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is [6-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[6-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID162645039
Molecular FormulaC34H30O6
Molecular Weight534.61 g/mol
Exact Mass534.20
IUPAC Name[6-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] (E)-3-phenylprop-2-enoate
SMILESCCC1=C(O)c2c(oc(-c3ccc4cc(OC(=O)/C=C/c5ccccc5)ccc4c3)cc2=O)C(CC)(CC)C1=O
InChIInChI=1S/C34H30O6/c1-4-26-31(37)30-27(35)20-28(40-33(30)34(5-2,6-3)32(26)38)24-14-13-23-19-25(16-15-22(23)18-24)39-29(36)17-12-21-10-8-7-9-11-21/h7-20,37H,4-6H2,1-3H3/b17-12+
InChIKeyLZTFLKYGDDCXCF-SFQUDFHCSA-N
XLogP7.40
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [6-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] (E)-3-phenylprop-2-enoate (CID 162645039) is [6-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [6-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [6-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] (E)-3-phenylprop-2-enoate is CCC1=C(O)c2c(oc(-c3ccc4cc(OC(=O)/C=C/c5ccccc5)ccc4c3)cc2=O)C(CC)(CC)C1=O.
What is the InChIKey of [6-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is LZTFLKYGDDCXCF-SFQUDFHCSA-N. The full InChI is InChI=1S/C34H30O6/c1-4-26-31(37)30-27(35)20-28(40-33(30)34(5-2,6-3)32(26)38)24-14-13-23-19-25(16-15-22(23)18-24)39-29(36)17-12-21-10-8-7-9-11-21/h7-20,37H,4-6H2,1-3H3/b17-12+.
What are the key properties of [6-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] (E)-3-phenylprop-2-enoate?
[6-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 534.61 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 162645039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).