[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbut-2-enoate

C30H30O6 — CID 162667657

IUPAC[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbut-2-enoate
SMILESCCC1=C(O)c2c(oc(-c3ccc(OC(=O)C=C(C)C)c4ccccc34)cc2=O)C(CC)(CC)C1=O
InChIInChI=1S/C30H30O6/c1-6-18-27(33)26-22(31)16-24(36-29(26)30(7-2,8-3)28(18)34)21-13-14-23(35-25(32)15-17(4)5)20-12-10-9-11-19(20)21/h9-16,33H,6-8H2,1-5H3
InChIKeyVPPCGJVCVKOFER-UHFFFAOYSA-N
MW486.56 g/mol
LogP6.65
Rot. Bonds6

About [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbut-2-enoate

[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbut-2-enoate (PubChem CID 162667657) has the molecular formula C30H30O6 and a molecular weight of 486.56 g/mol. Its IUPAC name is [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbut-2-enoate
PubChem CID162667657
Molecular FormulaC30H30O6
Molecular Weight486.56 g/mol
Exact Mass486.20
IUPAC Name[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbut-2-enoate
SMILESCCC1=C(O)c2c(oc(-c3ccc(OC(=O)C=C(C)C)c4ccccc34)cc2=O)C(CC)(CC)C1=O
InChIInChI=1S/C30H30O6/c1-6-18-27(33)26-22(31)16-24(36-29(26)30(7-2,8-3)28(18)34)21-13-14-23(35-25(32)15-17(4)5)20-12-10-9-11-19(20)21/h9-16,33H,6-8H2,1-5H3
InChIKeyVPPCGJVCVKOFER-UHFFFAOYSA-N
XLogP6.65
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 56.65
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 [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbut-2-enoate?
The IUPAC name of [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbut-2-enoate (CID 162667657) is [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbut-2-enoate?
The canonical SMILES for [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbut-2-enoate is CCC1=C(O)c2c(oc(-c3ccc(OC(=O)C=C(C)C)c4ccccc34)cc2=O)C(CC)(CC)C1=O.
What is the InChIKey of [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbut-2-enoate?
The InChIKey is VPPCGJVCVKOFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O6/c1-6-18-27(33)26-22(31)16-24(36-29(26)30(7-2,8-3)28(18)34)21-13-14-23(35-25(32)15-17(4)5)20-12-10-9-11-19(20)21/h9-16,33H,6-8H2,1-5H3.
What are the key properties of [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbut-2-enoate?
[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbut-2-enoate has a molecular weight of 486.56 g/mol, XLogP of 6.65, 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] 3-methylbut-2-enoate is sourced from PubChem (CID 162667657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).