4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid

C28H26O2 — CID 70148737

IUPAC4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(c1cccc(C)c1)=CCC2(C)C
InChIInChI=1S/C28H26O2/c1-18-6-5-7-23(16-18)24-14-15-28(3,4)26-13-12-22(17-25(24)26)19(2)20-8-10-21(11-9-20)27(29)30/h5-14,16-17H,2,15H2,1,3-4H3,(H,29,30)
InChIKeyXPFSEJMQXMHDMV-UHFFFAOYSA-N
MW394.51 g/mol
LogP6.87
Rot. Bonds4

About 4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid

4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 70148737) has the molecular formula C28H26O2 and a molecular weight of 394.51 g/mol. Its IUPAC name is 4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
PubChem CID70148737
Molecular FormulaC28H26O2
Molecular Weight394.51 g/mol
Exact Mass394.19
IUPAC Name4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(c1cccc(C)c1)=CCC2(C)C
InChIInChI=1S/C28H26O2/c1-18-6-5-7-23(16-18)24-14-15-28(3,4)26-13-12-22(17-25(24)26)19(2)20-8-10-21(11-9-20)27(29)30/h5-14,16-17H,2,15H2,1,3-4H3,(H,29,30)
InChIKeyXPFSEJMQXMHDMV-UHFFFAOYSA-N
XLogP6.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid (CID 70148737) is 4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid is C=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(c1cccc(C)c1)=CCC2(C)C.
What is the InChIKey of 4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid?
The InChIKey is XPFSEJMQXMHDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O2/c1-18-6-5-7-23(16-18)24-14-15-28(3,4)26-13-12-22(17-25(24)26)19(2)20-8-10-21(11-9-20)27(29)30/h5-14,16-17H,2,15H2,1,3-4H3,(H,29,30).
What are the key properties of 4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid?
4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 394.51 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 70148737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).