2-[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxan-4-yl]acetic acid

C17H18FNO5 — CID 119215542

IUPAC2-[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxan-4-yl]acetic acid
SMILESCc1c(C(=O)NC2(CC(=O)O)CCOCC2)oc2ccc(F)cc12
InChIInChI=1S/C17H18FNO5/c1-10-12-8-11(18)2-3-13(12)24-15(10)16(22)19-17(9-14(20)21)4-6-23-7-5-17/h2-3,8H,4-7,9H2,1H3,(H,19,22)(H,20,21)
InChIKeyNLLJHIJKNSMIHO-UHFFFAOYSA-N
MW335.33 g/mol
LogP2.63
Rot. Bonds4

About 2-[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxan-4-yl]acetic acid

2-[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxan-4-yl]acetic acid (PubChem CID 119215542) has the molecular formula C17H18FNO5 and a molecular weight of 335.33 g/mol. Its IUPAC name is 2-[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxan-4-yl]acetic acid
PubChem CID119215542
Molecular FormulaC17H18FNO5
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Name2-[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxan-4-yl]acetic acid
SMILESCc1c(C(=O)NC2(CC(=O)O)CCOCC2)oc2ccc(F)cc12
InChIInChI=1S/C17H18FNO5/c1-10-12-8-11(18)2-3-13(12)24-15(10)16(22)19-17(9-14(20)21)4-6-23-7-5-17/h2-3,8H,4-7,9H2,1H3,(H,19,22)(H,20,21)
InChIKeyNLLJHIJKNSMIHO-UHFFFAOYSA-N
XLogP2.63
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81164307
2-[4-[(3-fluoro-5-methylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215386
2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214818
2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxyacetic acid
CID 60708400
2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-methylamino]acetic acid
CID 43241803
2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215417
N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 119058773
N-ethoxy-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 18169026
N-(2-ethyl-2-hydroxybutyl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 65112503
2-[2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242438
2-[2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid
CID 79468905
2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215520

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxan-4-yl]acetic acid (CID 119215542) is 2-[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxan-4-yl]acetic acid is Cc1c(C(=O)NC2(CC(=O)O)CCOCC2)oc2ccc(F)cc12.
What is the InChIKey of 2-[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxan-4-yl]acetic acid?
The InChIKey is NLLJHIJKNSMIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO5/c1-10-12-8-11(18)2-3-13(12)24-15(10)16(22)19-17(9-14(20)21)4-6-23-7-5-17/h2-3,8H,4-7,9H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 2-[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxan-4-yl]acetic acid?
2-[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxan-4-yl]acetic acid has a molecular weight of 335.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119215542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).