3-fluoro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid

C23H27FO2 — CID 45483162

IUPAC3-fluoro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid
SMILESCc1cc2c(cc1Cc1ccc(C(=O)O)cc1F)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)12-17(14)11-15-6-7-16(21(25)26)13-20(15)24/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
InChIKeyJLOLISLIYVSIJM-UHFFFAOYSA-N
MW354.47 g/mol
LogP5.77
Rot. Bonds3

About 3-fluoro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid

3-fluoro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid (PubChem CID 45483162) has the molecular formula C23H27FO2 and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-fluoro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid
PubChem CID45483162
Molecular FormulaC23H27FO2
Molecular Weight354.47 g/mol
Exact Mass354.20
IUPAC Name3-fluoro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid
SMILESCc1cc2c(cc1Cc1ccc(C(=O)O)cc1F)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)12-17(14)11-15-6-7-16(21(25)26)13-20(15)24/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
InChIKeyJLOLISLIYVSIJM-UHFFFAOYSA-N
XLogP5.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid (CID 45483162) is 3-fluoro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid is Cc1cc2c(cc1Cc1ccc(C(=O)O)cc1F)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-fluoro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid?
The InChIKey is JLOLISLIYVSIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)12-17(14)11-15-6-7-16(21(25)26)13-20(15)24/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26).
What are the key properties of 3-fluoro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid?
3-fluoro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid has a molecular weight of 354.47 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid is sourced from PubChem (CID 45483162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).