5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C16H16FNO5 — CID 120522880

IUPAC5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCOc1cc(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)ccc1F
InChIInChI=1S/C16H16FNO5/c1-9-12(16(20)21)7-11(23-9)8-18(2)15(19)10-4-5-13(17)14(6-10)22-3/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyXYJXLNGCYADADE-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.71
Rot. Bonds5

About 5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 120522880) has the molecular formula C16H16FNO5 and a molecular weight of 321.30 g/mol. Its IUPAC name is 5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID120522880
Molecular FormulaC16H16FNO5
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCOc1cc(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)ccc1F
InChIInChI=1S/C16H16FNO5/c1-9-12(16(20)21)7-11(23-9)8-18(2)15(19)10-4-5-13(17)14(6-10)22-3/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyXYJXLNGCYADADE-UHFFFAOYSA-N
XLogP2.71
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[4-fluoro-3-(2-methoxyethoxymethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222839
5-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119942685
5-[[(4-ethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222002
2-methyl-5-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 75383714
5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222009
2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222034
2-[(4-fluoro-3-methoxybenzoyl)-methylamino]acetic acid
CID 81283075
5-[[[4-(dimethylsulfamoyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222465
3-fluoro-4-methoxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 86906483
3-[(4-fluoro-3-methoxybenzoyl)-methylamino]propanoic acid
CID 81283720
5-[[(5-chloro-2-propan-2-yloxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222809
N-[(4-bromophenyl)methyl]-4-fluoro-3-methoxy-N-methylbenzamide
CID 80960501

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 120522880) is 5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is COc1cc(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)ccc1F.
What is the InChIKey of 5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is XYJXLNGCYADADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO5/c1-9-12(16(20)21)7-11(23-9)8-18(2)15(19)10-4-5-13(17)14(6-10)22-3/h4-7H,8H2,1-3H3,(H,20,21).
What are the key properties of 5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 321.30 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 120522880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).