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

C28H27FO3 — CID 143004634

IUPAC4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3ccccc3F)c(C(=O)c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C28H27FO3/c1-27(2)13-14-28(3,4)23-16-21(25(30)17-9-11-18(12-10-17)26(31)32)20(15-22(23)27)19-7-5-6-8-24(19)29/h5-12,15-16H,13-14H2,1-4H3,(H,31,32)
InChIKeyDQBNLGFFEILOKO-UHFFFAOYSA-N
MW430.52 g/mol
LogP6.77
Rot. Bonds4

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

4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid (PubChem CID 143004634) has the molecular formula C28H27FO3 and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid
PubChem CID143004634
Molecular FormulaC28H27FO3
Molecular Weight430.52 g/mol
Exact Mass430.19
IUPAC Name4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3ccccc3F)c(C(=O)c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C28H27FO3/c1-27(2)13-14-28(3,4)23-16-21(25(30)17-9-11-18(12-10-17)26(31)32)20(15-22(23)27)19-7-5-6-8-24(19)29/h5-12,15-16H,13-14H2,1-4H3,(H,31,32)
InChIKeyDQBNLGFFEILOKO-UHFFFAOYSA-N
XLogP6.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl]benzoic acid
CID 143004633
4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid
CID 18615013
4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid
CID 162484418
benzoyl 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-methylbenzoate
CID 87962436
sodium;hydride;2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid
CID 173391917
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
CID 18768164
4-fluoro-2-(2-fluorophenyl)benzoic acid
CID 46312310
bis((4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone);methane
CID 160784226
5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)naphthalene-2-carboxylic acid
CID 10023043
4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 146820581
4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid
CID 175350568

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid?
The IUPAC name of 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid (CID 143004634) is 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid.
What is the SMILES notation for 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid?
The canonical SMILES for 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(-c3ccccc3F)c(C(=O)c3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid?
The InChIKey is DQBNLGFFEILOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FO3/c1-27(2)13-14-28(3,4)23-16-21(25(30)17-9-11-18(12-10-17)26(31)32)20(15-22(23)27)19-7-5-6-8-24(19)29/h5-12,15-16H,13-14H2,1-4H3,(H,31,32).
What are the key properties of 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid?
4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid has a molecular weight of 430.52 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid is sourced from PubChem (CID 143004634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).