5-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C18H16FNO5 — CID 175589098

IUPAC5-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C2=Cc3ccc(F)cc3OC2)cc1C(=O)O
InChIInChI=1S/C18H16FNO5/c1-10-15(18(22)23)7-14(25-10)8-20(2)17(21)12-5-11-3-4-13(19)6-16(11)24-9-12/h3-7H,8-9H2,1-2H3,(H,22,23)
InChIKeyBQLXGCLOOXTJRM-UHFFFAOYSA-N
MW345.33 g/mol
LogP2.86
Rot. Bonds4

About 5-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 175589098) has the molecular formula C18H16FNO5 and a molecular weight of 345.33 g/mol. Its IUPAC name is 5-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID175589098
Molecular FormulaC18H16FNO5
Molecular Weight345.33 g/mol
Exact Mass345.10
IUPAC Name5-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C2=Cc3ccc(F)cc3OC2)cc1C(=O)O
InChIInChI=1S/C18H16FNO5/c1-10-15(18(22)23)7-14(25-10)8-20(2)17(21)12-5-11-3-4-13(19)6-16(11)24-9-12/h3-7H,8-9H2,1-2H3,(H,22,23)
InChIKeyBQLXGCLOOXTJRM-UHFFFAOYSA-N
XLogP2.86
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 175589098) is 5-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)C2=Cc3ccc(F)cc3OC2)cc1C(=O)O.
What is the InChIKey of 5-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is BQLXGCLOOXTJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO5/c1-10-15(18(22)23)7-14(25-10)8-20(2)17(21)12-5-11-3-4-13(19)6-16(11)24-9-12/h3-7H,8-9H2,1-2H3,(H,22,23).
What are the key properties of 5-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 345.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 175589098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).