3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid

C20H18FNO6 — CID 70651258

IUPAC3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc2oc(C(=O)NC(COCc3ccc(F)cc3)C(=O)O)cc2c1
InChIInChI=1S/C20H18FNO6/c1-26-15-6-7-17-13(8-15)9-18(28-17)19(23)22-16(20(24)25)11-27-10-12-2-4-14(21)5-3-12/h2-9,16H,10-11H2,1H3,(H,22,23)(H,24,25)
InChIKeyLKYRUJVSHUBTQJ-UHFFFAOYSA-N
MW387.36 g/mol
LogP2.98
Rot. Bonds8

About 3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid

3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (PubChem CID 70651258) has the molecular formula C20H18FNO6 and a molecular weight of 387.36 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
PubChem CID70651258
Molecular FormulaC20H18FNO6
Molecular Weight387.36 g/mol
Exact Mass387.11
IUPAC Name3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc2oc(C(=O)NC(COCc3ccc(F)cc3)C(=O)O)cc2c1
InChIInChI=1S/C20H18FNO6/c1-26-15-6-7-17-13(8-15)9-18(28-17)19(23)22-16(20(24)25)11-27-10-12-2-4-14(21)5-3-12/h2-9,16H,10-11H2,1H3,(H,22,23)(H,24,25)
InChIKeyLKYRUJVSHUBTQJ-UHFFFAOYSA-N
XLogP2.98
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (CID 70651258) is 3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is COc1ccc2oc(C(=O)NC(COCc3ccc(F)cc3)C(=O)O)cc2c1.
What is the InChIKey of 3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The InChIKey is LKYRUJVSHUBTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO6/c1-26-15-6-7-17-13(8-15)9-18(28-17)19(23)22-16(20(24)25)11-27-10-12-2-4-14(21)5-3-12/h2-9,16H,10-11H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 387.36 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 70651258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).