3-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid

C23H21BrFNO4 — CID 143253267

IUPAC3-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1cc(F)c2ccccc2c1OCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C23H21BrFNO4/c1-23(2,22(28)29)13-26-21(27)18-11-19(25)16-5-3-4-6-17(16)20(18)30-12-14-7-9-15(24)10-8-14/h3-11H,12-13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyPWKFGQYSGVHOKW-UHFFFAOYSA-N
MW474.33 g/mol
LogP5.16
Rot. Bonds7

About 3-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid

3-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 143253267) has the molecular formula C23H21BrFNO4 and a molecular weight of 474.33 g/mol. Its IUPAC name is 3-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid
PubChem CID143253267
Molecular FormulaC23H21BrFNO4
Molecular Weight474.33 g/mol
Exact Mass473.06
IUPAC Name3-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1cc(F)c2ccccc2c1OCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C23H21BrFNO4/c1-23(2,22(28)29)13-26-21(27)18-11-19(25)16-5-3-4-6-17(16)20(18)30-12-14-7-9-15(24)10-8-14/h3-11H,12-13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyPWKFGQYSGVHOKW-UHFFFAOYSA-N
XLogP5.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.33
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 58370287
3-[[4-fluoro-1-[[4-(3,3,3-trifluoropropyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 162552188
2-[[1-[(4-chloro-2-fluorophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 58370252
2-[[4-fluoro-1-(quinolin-2-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 11546509
N-cyclobutyl-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carboxamide
CID 66701260
2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 11648395
2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 23132876
ethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate
CID 15057648
3-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 115427045
N-[[4-[(4-bromophenyl)methoxy]-3,5-difluorophenyl]methyl]ethanamine
CID 79882222
2,2-dimethyl-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120527844
2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 23132856

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid (CID 143253267) is 3-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)c1cc(F)c2ccccc2c1OCc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 3-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is PWKFGQYSGVHOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFNO4/c1-23(2,22(28)29)13-26-21(27)18-11-19(25)16-5-3-4-6-17(16)20(18)30-12-14-7-9-15(24)10-8-14/h3-11H,12-13H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid?
3-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 474.33 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 143253267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).