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

C28H26FNO5 — CID 143004633

IUPAC4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2c1cc(C(=O)c1ccc(C(=O)O)cc1)c(-c1ccccc1F)c2[N+](=O)[O-]
InChIInChI=1S/C28H26FNO5/c1-27(2)13-14-28(3,4)23-20(27)15-19(25(31)16-9-11-17(12-10-16)26(32)33)22(24(23)30(34)35)18-7-5-6-8-21(18)29/h5-12,15H,13-14H2,1-4H3,(H,32,33)
InChIKeyDGJYTCGUEHDRGX-UHFFFAOYSA-N
MW475.52 g/mol
LogP6.68
Rot. Bonds5

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

4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl]benzoic acid (PubChem CID 143004633) has the molecular formula C28H26FNO5 and a molecular weight of 475.52 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl]benzoic acid
PubChem CID143004633
Molecular FormulaC28H26FNO5
Molecular Weight475.52 g/mol
Exact Mass475.18
IUPAC Name4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2c1cc(C(=O)c1ccc(C(=O)O)cc1)c(-c1ccccc1F)c2[N+](=O)[O-]
InChIInChI=1S/C28H26FNO5/c1-27(2)13-14-28(3,4)23-20(27)15-19(25(31)16-9-11-17(12-10-16)26(32)33)22(24(23)30(34)35)18-7-5-6-8-21(18)29/h5-12,15H,13-14H2,1-4H3,(H,32,33)
InChIKeyDGJYTCGUEHDRGX-UHFFFAOYSA-N
XLogP6.68
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid
CID 143004634
methyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 143004624
4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid
CID 18615013
4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
CID 18768164
4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid
CID 162484418
3,5-difluoro-4-(2-fluorophenyl)benzoic acid
CID 170919050
4-(3-ethoxy-1-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid
CID 143004648
(4-fluoro-2-methyl-5-nitrophenyl)-phenylmethanone
CID 163843120
4-(3-nitrobenzoyl)benzoic acid
CID 803392
1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene
CID 139709746
sodium;hydride;2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid
CID 173391917
3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid
CID 53225536

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl]benzoic acid?
The IUPAC name of 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl]benzoic acid (CID 143004633) is 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl]benzoic acid.
What is the SMILES notation for 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl]benzoic acid?
The canonical SMILES for 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl]benzoic acid is CC1(C)CCC(C)(C)c2c1cc(C(=O)c1ccc(C(=O)O)cc1)c(-c1ccccc1F)c2[N+](=O)[O-].
What is the InChIKey of 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl]benzoic acid?
The InChIKey is DGJYTCGUEHDRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO5/c1-27(2)13-14-28(3,4)23-20(27)15-19(25(31)16-9-11-17(12-10-16)26(32)33)22(24(23)30(34)35)18-7-5-6-8-21(18)29/h5-12,15H,13-14H2,1-4H3,(H,32,33).
What are the key properties of 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl]benzoic acid?
4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl]benzoic acid has a molecular weight of 475.52 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl]benzoic acid is sourced from PubChem (CID 143004633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).