2-[[4-(3-fluorophenoxy)benzoyl]-(oxan-4-yl)amino]acetic acid

C20H20FNO5 — CID 119211384

IUPAC2-[[4-(3-fluorophenoxy)benzoyl]-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1ccc(Oc2cccc(F)c2)cc1)C1CCOCC1
InChIInChI=1S/C20H20FNO5/c21-15-2-1-3-18(12-15)27-17-6-4-14(5-7-17)20(25)22(13-19(23)24)16-8-10-26-11-9-16/h1-7,12,16H,8-11,13H2,(H,23,24)
InChIKeyULLOQMVJNBHOCT-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.32
Rot. Bonds6

About 2-[[4-(3-fluorophenoxy)benzoyl]-(oxan-4-yl)amino]acetic acid

2-[[4-(3-fluorophenoxy)benzoyl]-(oxan-4-yl)amino]acetic acid (PubChem CID 119211384) has the molecular formula C20H20FNO5 and a molecular weight of 373.38 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenoxy)benzoyl]-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-fluorophenoxy)benzoyl]-(oxan-4-yl)amino]acetic acid
PubChem CID119211384
Molecular FormulaC20H20FNO5
Molecular Weight373.38 g/mol
Exact Mass373.13
IUPAC Name2-[[4-(3-fluorophenoxy)benzoyl]-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1ccc(Oc2cccc(F)c2)cc1)C1CCOCC1
InChIInChI=1S/C20H20FNO5/c21-15-2-1-3-18(12-15)27-17-6-4-14(5-7-17)20(25)22(13-19(23)24)16-8-10-26-11-9-16/h1-7,12,16H,8-11,13H2,(H,23,24)
InChIKeyULLOQMVJNBHOCT-UHFFFAOYSA-N
XLogP3.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyclopentyloxybenzoyl)-(oxan-4-yl)amino]acetic acid
CID 167903833
2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 154742650
2-[3-(3-fluorophenyl)but-2-enoyl-(oxan-4-yl)amino]acetic acid
CID 126775673
2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 119211140
2-[[2-(2,5-difluorophenyl)acetyl]-(oxan-4-yl)amino]acetic acid
CID 119211258
2-[(4-fluoro-1H-indole-2-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 119211215
3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146346
2-[(4-cyclopentyloxy-3-methoxybenzoyl)-(oxan-4-yl)amino]acetic acid
CID 126775681
2-[oxan-4-yl-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]acetic acid
CID 126792181
2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 119211405
2-[[6-(azepan-1-yl)pyridine-3-carbonyl]-(oxan-4-yl)amino]acetic acid
CID 75469156
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]-(oxan-4-yl)amino]acetic acid
CID 119211275

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenoxy)benzoyl]-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[[4-(3-fluorophenoxy)benzoyl]-(oxan-4-yl)amino]acetic acid (CID 119211384) is 2-[[4-(3-fluorophenoxy)benzoyl]-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[[4-(3-fluorophenoxy)benzoyl]-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[[4-(3-fluorophenoxy)benzoyl]-(oxan-4-yl)amino]acetic acid is O=C(O)CN(C(=O)c1ccc(Oc2cccc(F)c2)cc1)C1CCOCC1.
What is the InChIKey of 2-[[4-(3-fluorophenoxy)benzoyl]-(oxan-4-yl)amino]acetic acid?
The InChIKey is ULLOQMVJNBHOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO5/c21-15-2-1-3-18(12-15)27-17-6-4-14(5-7-17)20(25)22(13-19(23)24)16-8-10-26-11-9-16/h1-7,12,16H,8-11,13H2,(H,23,24).
What are the key properties of 2-[[4-(3-fluorophenoxy)benzoyl]-(oxan-4-yl)amino]acetic acid?
2-[[4-(3-fluorophenoxy)benzoyl]-(oxan-4-yl)amino]acetic acid has a molecular weight of 373.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluorophenoxy)benzoyl]-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 119211384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).