3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid

C19H16FNO4 — CID 17058719

IUPAC3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1ccc(-c2ccccc2F)o1
InChIInChI=1S/C19H16FNO4/c1-24-18-8-6-12(19(22)23)10-16(18)21-11-13-7-9-17(25-13)14-4-2-3-5-15(14)20/h2-10,21H,11H2,1H3,(H,22,23)
InChIKeyVLYJJKBSUPCZMV-UHFFFAOYSA-N
MW341.34 g/mol
LogP4.40
Rot. Bonds6

About 3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid

3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid (PubChem CID 17058719) has the molecular formula C19H16FNO4 and a molecular weight of 341.34 g/mol. Its IUPAC name is 3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
PubChem CID17058719
Molecular FormulaC19H16FNO4
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Name3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1ccc(-c2ccccc2F)o1
InChIInChI=1S/C19H16FNO4/c1-24-18-8-6-12(19(22)23)10-16(18)21-11-13-7-9-17(25-13)14-4-2-3-5-15(14)20/h2-10,21H,11H2,1H3,(H,22,23)
InChIKeyVLYJJKBSUPCZMV-UHFFFAOYSA-N
XLogP4.40
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid (CID 17058719) is 3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NCc1ccc(-c2ccccc2F)o1.
What is the InChIKey of 3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid?
The InChIKey is VLYJJKBSUPCZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO4/c1-24-18-8-6-12(19(22)23)10-16(18)21-11-13-7-9-17(25-13)14-4-2-3-5-15(14)20/h2-10,21H,11H2,1H3,(H,22,23).
What are the key properties of 3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid?
3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid has a molecular weight of 341.34 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 17058719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).