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

C23H24O2S — CID 91428818

IUPAC4-[2-(8-ethylsulfanyl-5,5-dimethyl-6H-naphthalen-1-yl)ethenyl]benzoic acid
SMILESCCSC1=CCC(C)(C)c2cccc(C=Cc3ccc(C(=O)O)cc3)c21
InChIInChI=1S/C23H24O2S/c1-4-26-20-14-15-23(2,3)19-7-5-6-17(21(19)20)11-8-16-9-12-18(13-10-16)22(24)25/h5-14H,4,15H2,1-3H3,(H,24,25)
InChIKeyPNQUNROPAPACDG-UHFFFAOYSA-N
MW364.51 g/mol
LogP6.33
Rot. Bonds5

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

4-[2-(8-ethylsulfanyl-5,5-dimethyl-6H-naphthalen-1-yl)ethenyl]benzoic acid (PubChem CID 91428818) has the molecular formula C23H24O2S and a molecular weight of 364.51 g/mol. Its IUPAC name is 4-[2-(8-ethylsulfanyl-5,5-dimethyl-6H-naphthalen-1-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(8-ethylsulfanyl-5,5-dimethyl-6H-naphthalen-1-yl)ethenyl]benzoic acid
PubChem CID91428818
Molecular FormulaC23H24O2S
Molecular Weight364.51 g/mol
Exact Mass364.15
IUPAC Name4-[2-(8-ethylsulfanyl-5,5-dimethyl-6H-naphthalen-1-yl)ethenyl]benzoic acid
SMILESCCSC1=CCC(C)(C)c2cccc(C=Cc3ccc(C(=O)O)cc3)c21
InChIInChI=1S/C23H24O2S/c1-4-26-20-14-15-23(2,3)19-7-5-6-17(21(19)20)11-8-16-9-12-18(13-10-16)22(24)25/h5-14H,4,15H2,1-3H3,(H,24,25)
InChIKeyPNQUNROPAPACDG-UHFFFAOYSA-N
XLogP6.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoic acid
CID 19962322
4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid
CID 70083784
4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid
CID 90996188
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
CID 70293178
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 66896163
ethyl 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
CID 19962321
4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 54296652
4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-8-yl)-3-oxoprop-1-enyl]benzoic acid
CID 14523639
4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 10158272
4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 54528150

Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-ethylsulfanyl-5,5-dimethyl-6H-naphthalen-1-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[2-(8-ethylsulfanyl-5,5-dimethyl-6H-naphthalen-1-yl)ethenyl]benzoic acid (CID 91428818) is 4-[2-(8-ethylsulfanyl-5,5-dimethyl-6H-naphthalen-1-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-(8-ethylsulfanyl-5,5-dimethyl-6H-naphthalen-1-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[2-(8-ethylsulfanyl-5,5-dimethyl-6H-naphthalen-1-yl)ethenyl]benzoic acid is CCSC1=CCC(C)(C)c2cccc(C=Cc3ccc(C(=O)O)cc3)c21.
What is the InChIKey of 4-[2-(8-ethylsulfanyl-5,5-dimethyl-6H-naphthalen-1-yl)ethenyl]benzoic acid?
The InChIKey is PNQUNROPAPACDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O2S/c1-4-26-20-14-15-23(2,3)19-7-5-6-17(21(19)20)11-8-16-9-12-18(13-10-16)22(24)25/h5-14H,4,15H2,1-3H3,(H,24,25).
What are the key properties of 4-[2-(8-ethylsulfanyl-5,5-dimethyl-6H-naphthalen-1-yl)ethenyl]benzoic acid?
4-[2-(8-ethylsulfanyl-5,5-dimethyl-6H-naphthalen-1-yl)ethenyl]benzoic acid has a molecular weight of 364.51 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-ethylsulfanyl-5,5-dimethyl-6H-naphthalen-1-yl)ethenyl]benzoic acid is sourced from PubChem (CID 91428818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).