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

C29H26O2 — CID 18353472

IUPAC4-[1-[5,5-dimethyl-8-(1-phenylethenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
SMILESC=C(C1=CCC(C)(C)c2ccc(C(=C)c3ccc(C(=O)O)cc3)cc21)c1ccccc1
InChIInChI=1S/C29H26O2/c1-19(22-10-12-23(13-11-22)28(30)31)24-14-15-27-26(18-24)25(16-17-29(27,3)4)20(2)21-8-6-5-7-9-21/h5-16,18H,1-2,17H2,3-4H3,(H,30,31)
InChIKeyVFZURTHAGCESRG-UHFFFAOYSA-N
MW406.53 g/mol
LogP7.22
Rot. Bonds5

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

4-[1-[5,5-dimethyl-8-(1-phenylethenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 18353472) has the molecular formula C29H26O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[1-[5,5-dimethyl-8-(1-phenylethenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[5,5-dimethyl-8-(1-phenylethenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
PubChem CID18353472
Molecular FormulaC29H26O2
Molecular Weight406.53 g/mol
Exact Mass406.19
IUPAC Name4-[1-[5,5-dimethyl-8-(1-phenylethenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
SMILESC=C(C1=CCC(C)(C)c2ccc(C(=C)c3ccc(C(=O)O)cc3)cc21)c1ccccc1
InChIInChI=1S/C29H26O2/c1-19(22-10-12-23(13-11-22)28(30)31)24-14-15-27-26(18-24)25(16-17-29(27,3)4)20(2)21-8-6-5-7-9-21/h5-16,18H,1-2,17H2,3-4H3,(H,30,31)
InChIKeyVFZURTHAGCESRG-UHFFFAOYSA-N
XLogP7.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 57.22
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-(1-phenylethenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[1-[5,5-dimethyl-8-(1-phenylethenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid (CID 18353472) is 4-[1-[5,5-dimethyl-8-(1-phenylethenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[1-[5,5-dimethyl-8-(1-phenylethenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[1-[5,5-dimethyl-8-(1-phenylethenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid is C=C(C1=CCC(C)(C)c2ccc(C(=C)c3ccc(C(=O)O)cc3)cc21)c1ccccc1.
What is the InChIKey of 4-[1-[5,5-dimethyl-8-(1-phenylethenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid?
The InChIKey is VFZURTHAGCESRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O2/c1-19(22-10-12-23(13-11-22)28(30)31)24-14-15-27-26(18-24)25(16-17-29(27,3)4)20(2)21-8-6-5-7-9-21/h5-16,18H,1-2,17H2,3-4H3,(H,30,31).
What are the key properties of 4-[1-[5,5-dimethyl-8-(1-phenylethenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid?
4-[1-[5,5-dimethyl-8-(1-phenylethenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 406.53 g/mol, XLogP of 7.22, 5 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-(1-phenylethenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 18353472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).