4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid

C22H23BrFNO3 — CID 23001782

IUPAC4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid
SMILESCC1(C)CCC(C)(C)c2c(Br)cc(NC(=O)c3ccc(C(=O)O)c(F)c3)cc21
InChIInChI=1S/C22H23BrFNO3/c1-21(2)7-8-22(3,4)18-15(21)10-13(11-16(18)23)25-19(26)12-5-6-14(20(27)28)17(24)9-12/h5-6,9-11H,7-8H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyMXBZPBUNBSEXEI-UHFFFAOYSA-N
MW448.33 g/mol
LogP5.89
Rot. Bonds3

About 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid

4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid (PubChem CID 23001782) has the molecular formula C22H23BrFNO3 and a molecular weight of 448.33 g/mol. Its IUPAC name is 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid
PubChem CID23001782
Molecular FormulaC22H23BrFNO3
Molecular Weight448.33 g/mol
Exact Mass447.08
IUPAC Name4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid
SMILESCC1(C)CCC(C)(C)c2c(Br)cc(NC(=O)c3ccc(C(=O)O)c(F)c3)cc21
InChIInChI=1S/C22H23BrFNO3/c1-21(2)7-8-22(3,4)18-15(21)10-13(11-16(18)23)25-19(26)12-5-6-14(20(27)28)17(24)9-12/h5-6,9-11H,7-8H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyMXBZPBUNBSEXEI-UHFFFAOYSA-N
XLogP5.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.33
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid
CID 15463181
methyl 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-nitrobenzoate
CID 23001759
2-fluoro-4-[(8-iodo-2,2,4,4-tetramethyl-3H-chromen-6-yl)carbamoyl]benzoic acid
CID 23001773
4-[(3,4-difluorobenzoyl)amino]-2-fluorobenzoic acid
CID 103791546
2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid
CID 155748809
3-[(4-bromophenyl)carbamoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid
CID 66548679
2-fluoro-4-[(4-hydroxybenzoyl)amino]benzoic acid
CID 107792860
3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid
CID 24946634
ethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
CID 15463178
2-[(4-bromo-3-fluorobenzoyl)amino]-3-fluorobenzoic acid
CID 81497359
4-bromo-2-[(4-bromo-3-fluorobenzoyl)amino]benzoic acid
CID 63405102
4-[(3-aminobenzoyl)amino]-2-fluorobenzoic acid
CID 103869169

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid (CID 23001782) is 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid is CC1(C)CCC(C)(C)c2c(Br)cc(NC(=O)c3ccc(C(=O)O)c(F)c3)cc21.
What is the InChIKey of 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid?
The InChIKey is MXBZPBUNBSEXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFNO3/c1-21(2)7-8-22(3,4)18-15(21)10-13(11-16(18)23)25-19(26)12-5-6-14(20(27)28)17(24)9-12/h5-6,9-11H,7-8H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid?
4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid has a molecular weight of 448.33 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid is sourced from PubChem (CID 23001782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).