4-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid

C22H23FO3 — CID 10450790

IUPAC4-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(F)cc21
InChIInChI=1S/C22H23FO3/c1-21(2)9-10-22(3,4)17-12-18(23)15(11-16(17)21)19(24)13-5-7-14(8-6-13)20(25)26/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)
InChIKeyWWPNKNDRIFQGQU-UHFFFAOYSA-N
MW354.42 g/mol
LogP5.10
Rot. Bonds3

About 4-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid

4-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid (PubChem CID 10450790) has the molecular formula C22H23FO3 and a molecular weight of 354.42 g/mol. Its IUPAC name is 4-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid.

Molecular Properties

Compound Name4-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid
PubChem CID10450790
Molecular FormulaC22H23FO3
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name4-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(F)cc21
InChIInChI=1S/C22H23FO3/c1-21(2)9-10-22(3,4)17-12-18(23)15(11-16(17)21)19(24)13-5-7-14(8-6-13)20(25)26/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)
InChIKeyWWPNKNDRIFQGQU-UHFFFAOYSA-N
XLogP5.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.42
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid?
The IUPAC name of 4-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid (CID 10450790) is 4-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid.
What is the SMILES notation for 4-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid?
The canonical SMILES for 4-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid is CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(F)cc21.
What is the InChIKey of 4-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid?
The InChIKey is WWPNKNDRIFQGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO3/c1-21(2)9-10-22(3,4)17-12-18(23)15(11-16(17)21)19(24)13-5-7-14(8-6-13)20(25)26/h5-8,11-12H,9-10H2,1-4H3,(H,25,26).
What are the key properties of 4-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid?
4-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid has a molecular weight of 354.42 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid is sourced from PubChem (CID 10450790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).