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

C19H22FNO6 — CID 119222839

IUPAC5-[[[4-fluoro-3-(2-methoxyethoxymethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCOCCOCc1cc(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)ccc1F
InChIInChI=1S/C19H22FNO6/c1-12-16(19(23)24)9-15(27-12)10-21(2)18(22)13-4-5-17(20)14(8-13)11-26-7-6-25-3/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,23,24)
InChIKeyXYZFJFBRIIPQDE-UHFFFAOYSA-N
MW379.38 g/mol
LogP2.86
Rot. Bonds9

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

5-[[[4-fluoro-3-(2-methoxyethoxymethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119222839) has the molecular formula C19H22FNO6 and a molecular weight of 379.38 g/mol. Its IUPAC name is 5-[[[4-fluoro-3-(2-methoxyethoxymethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-fluoro-3-(2-methoxyethoxymethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119222839
Molecular FormulaC19H22FNO6
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name5-[[[4-fluoro-3-(2-methoxyethoxymethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCOCCOCc1cc(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)ccc1F
InChIInChI=1S/C19H22FNO6/c1-12-16(19(23)24)9-15(27-12)10-21(2)18(22)13-4-5-17(20)14(8-13)11-26-7-6-25-3/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,23,24)
InChIKeyXYZFJFBRIIPQDE-UHFFFAOYSA-N
XLogP2.86
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[(4-fluoro-3-methoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120522880
2-methyl-5-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 75383714
5-[[3-(2-methoxyethoxy)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222528
5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222009
5-[[(4-ethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222002
5-[[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222680
2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222034
5-[[[4-(dimethylsulfamoyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222465
5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120523015
5-[[(2-methoxyacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222157
N-(3-amino-4-methylpentyl)-4-fluoro-3-(2-methoxyethoxymethyl)-N-methylbenzamide;hydrochloride
CID 119658828
5-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119942685

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-fluoro-3-(2-methoxyethoxymethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[4-fluoro-3-(2-methoxyethoxymethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119222839) is 5-[[[4-fluoro-3-(2-methoxyethoxymethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[4-fluoro-3-(2-methoxyethoxymethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[4-fluoro-3-(2-methoxyethoxymethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is COCCOCc1cc(C(=O)N(C)Cc2cc(C(=O)O)c(C)o2)ccc1F.
What is the InChIKey of 5-[[[4-fluoro-3-(2-methoxyethoxymethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is XYZFJFBRIIPQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO6/c1-12-16(19(23)24)9-15(27-12)10-21(2)18(22)13-4-5-17(20)14(8-13)11-26-7-6-25-3/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,23,24).
What are the key properties of 5-[[[4-fluoro-3-(2-methoxyethoxymethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[4-fluoro-3-(2-methoxyethoxymethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 379.38 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-fluoro-3-(2-methoxyethoxymethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119222839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).