2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate

C28H26O2 — CID 67553733

IUPAC2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate
SMILESCc1ccc(C2=CCC(C)(C)c3ccc(C=COC(=O)c4ccccc4)cc32)cc1
InChIInChI=1S/C28H26O2/c1-20-9-12-22(13-10-20)24-15-17-28(2,3)26-14-11-21(19-25(24)26)16-18-30-27(29)23-7-5-4-6-8-23/h4-16,18-19H,17H2,1-3H3
InChIKeyIQUHCIKZYTULNS-UHFFFAOYSA-N
MW394.51 g/mol
LogP6.94
Rot. Bonds4

About 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate

2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate (PubChem CID 67553733) has the molecular formula C28H26O2 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate.

Molecular Properties

Compound Name2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate
PubChem CID67553733
Molecular FormulaC28H26O2
Molecular Weight394.51 g/mol
Exact Mass394.19
IUPAC Name2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate
SMILESCc1ccc(C2=CCC(C)(C)c3ccc(C=COC(=O)c4ccccc4)cc32)cc1
InChIInChI=1S/C28H26O2/c1-20-9-12-22(13-10-20)24-15-17-28(2,3)26-14-11-21(19-25(24)26)16-18-30-27(29)23-7-5-4-6-8-23/h4-16,18-19H,17H2,1-3H3
InChIKeyIQUHCIKZYTULNS-UHFFFAOYSA-N
XLogP6.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate?
The IUPAC name of 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate (CID 67553733) is 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate.
What is the SMILES notation for 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate?
The canonical SMILES for 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate is Cc1ccc(C2=CCC(C)(C)c3ccc(C=COC(=O)c4ccccc4)cc32)cc1.
What is the InChIKey of 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate?
The InChIKey is IQUHCIKZYTULNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O2/c1-20-9-12-22(13-10-20)24-15-17-28(2,3)26-14-11-21(19-25(24)26)16-18-30-27(29)23-7-5-4-6-8-23/h4-16,18-19H,17H2,1-3H3.
What are the key properties of 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate?
2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate has a molecular weight of 394.51 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate is sourced from PubChem (CID 67553733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).