5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid

C16H13F2NO4 — CID 45384671

IUPAC5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CNC(=O)c2c(F)cccc2F)cc1C(=O)O
InChIInChI=1S/C16H13F2NO4/c1-23-13-6-5-9(7-10(13)16(21)22)8-19-15(20)14-11(17)3-2-4-12(14)18/h2-7H,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyOHMYXJWWGULYEZ-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.60
Rot. Bonds5

About 5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid

5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid (PubChem CID 45384671) has the molecular formula C16H13F2NO4 and a molecular weight of 321.28 g/mol. Its IUPAC name is 5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
PubChem CID45384671
Molecular FormulaC16H13F2NO4
Molecular Weight321.28 g/mol
Exact Mass321.08
IUPAC Name5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CNC(=O)c2c(F)cccc2F)cc1C(=O)O
InChIInChI=1S/C16H13F2NO4/c1-23-13-6-5-9(7-10(13)16(21)22)8-19-15(20)14-11(17)3-2-4-12(14)18/h2-7H,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyOHMYXJWWGULYEZ-UHFFFAOYSA-N
XLogP2.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384674
5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384785
2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid
CID 122575722
2-methoxy-5-[[[2-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
CID 45384591
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 110779966
5-[[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 119169544
2,6-difluoro-N-[(4-methylphenyl)methyl]benzamide
CID 8781288
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 110784344
N-[(4-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 5216116
2-bromo-6-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 86296544
5-[[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]methyl]-2-methoxybenzoic acid
CID 138041845
N-[(4-fluoro-3-methylphenyl)methyl]-2-methoxy-6-methylbenzamide
CID 131891690

Frequently Asked Questions

What is the IUPAC name of 5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid (CID 45384671) is 5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid is COc1ccc(CNC(=O)c2c(F)cccc2F)cc1C(=O)O.
What is the InChIKey of 5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid?
The InChIKey is OHMYXJWWGULYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO4/c1-23-13-6-5-9(7-10(13)16(21)22)8-19-15(20)14-11(17)3-2-4-12(14)18/h2-7H,8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid?
5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid has a molecular weight of 321.28 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,6-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 45384671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).