2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid

C19H20FNO4 — CID 90117385

IUPAC2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid
SMILESCC(C)(C)C(=O)Nc1cc(F)cc(OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C19H20FNO4/c1-19(2,3)18(24)21-14-9-13(20)10-15(16(14)17(22)23)25-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyMUDWMZUDOOSUIB-UHFFFAOYSA-N
MW345.37 g/mol
LogP4.09
Rot. Bonds5

About 2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid

2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid (PubChem CID 90117385) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid
PubChem CID90117385
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Name2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid
SMILESCC(C)(C)C(=O)Nc1cc(F)cc(OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C19H20FNO4/c1-19(2,3)18(24)21-14-9-13(20)10-15(16(14)17(22)23)25-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyMUDWMZUDOOSUIB-UHFFFAOYSA-N
XLogP4.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-acetyl-2-phenylmethoxyphenyl)-2,2-dimethylpropanamide
CID 82156316
N-(2-benzylperoxyphenyl)-2,2-dimethylpropanamide
CID 135074317
ethane;3-fluoro-5-phenylmethoxybenzoic acid
CID 144722944
2,4-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybenzoic acid
CID 23130265
3-fluoro-5-phenylmethoxybenzoic acid
CID 18971714
2,2-dimethyl-N-[3-[[2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]phenyl]propanamide
CID 54835482
6-acetyl-2-fluoro-3-phenylmethoxybenzoic acid
CID 91863726
N'-(2,2-dimethylpropanoyl)-2-phenylmethoxybenzohydrazide
CID 4938113
tert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate
CID 10974566
tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 69059335
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
3-ethoxy-4-fluoro-5-phenylmethoxybenzoic acid
CID 164895178

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid (CID 90117385) is 2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid is CC(C)(C)C(=O)Nc1cc(F)cc(OCc2ccccc2)c1C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid?
The InChIKey is MUDWMZUDOOSUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-19(2,3)18(24)21-14-9-13(20)10-15(16(14)17(22)23)25-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid?
2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid has a molecular weight of 345.37 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid is sourced from PubChem (CID 90117385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).