4-[1-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid

C23H25FO2 — CID 10383375

IUPAC4-[1-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1F)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H25FO2/c1-14(15-6-8-16(9-7-15)21(25)26)17-12-18-19(13-20(17)24)23(4,5)11-10-22(18,2)3/h6-9,12-13H,1,10-11H2,2-5H3,(H,25,26)
InChIKeyJZDOYAVNMGSJNE-UHFFFAOYSA-N
MW352.45 g/mol
LogP5.93
Rot. Bonds3

About 4-[1-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid

4-[1-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid (PubChem CID 10383375) has the molecular formula C23H25FO2 and a molecular weight of 352.45 g/mol. Its IUPAC name is 4-[1-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
PubChem CID10383375
Molecular FormulaC23H25FO2
Molecular Weight352.45 g/mol
Exact Mass352.18
IUPAC Name4-[1-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1F)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H25FO2/c1-14(15-6-8-16(9-7-15)21(25)26)17-12-18-19(13-20(17)24)23(4,5)11-10-22(18,2)3/h6-9,12-13H,1,10-11H2,2-5H3,(H,25,26)
InChIKeyJZDOYAVNMGSJNE-UHFFFAOYSA-N
XLogP5.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.45
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[1-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid (CID 10383375) is 4-[1-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[1-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[1-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid is C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1F)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[1-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
The InChIKey is JZDOYAVNMGSJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FO2/c1-14(15-6-8-16(9-7-15)21(25)26)17-12-18-19(13-20(17)24)23(4,5)11-10-22(18,2)3/h6-9,12-13H,1,10-11H2,2-5H3,(H,25,26).
What are the key properties of 4-[1-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
4-[1-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid has a molecular weight of 352.45 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 10383375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).