2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid

C20H18F3NO4 — CID 122109753

IUPAC2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)C2(c3ccc(F)cc3F)CCOCC2)cc1F
InChIInChI=1S/C20H18F3NO4/c21-13-2-4-15(17(23)10-13)20(5-7-28-8-6-20)19(27)24-14-3-1-12(9-18(25)26)16(22)11-14/h1-4,10-11H,5-9H2,(H,24,27)(H,25,26)
InChIKeyLOVUINVYTSQTSR-UHFFFAOYSA-N
MW393.36 g/mol
LogP3.42
Rot. Bonds5

About 2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid

2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid (PubChem CID 122109753) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is 2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid
PubChem CID122109753
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)C2(c3ccc(F)cc3F)CCOCC2)cc1F
InChIInChI=1S/C20H18F3NO4/c21-13-2-4-15(17(23)10-13)20(5-7-28-8-6-20)19(27)24-14-3-1-12(9-18(25)26)16(22)11-14/h1-4,10-11H,5-9H2,(H,24,27)(H,25,26)
InChIKeyLOVUINVYTSQTSR-UHFFFAOYSA-N
XLogP3.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid with MolForge

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Related Compounds

2-[2-fluoro-4-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]phenyl]acetic acid
CID 122110125
4-(2,4-difluorophenyl)oxane-4-carboxylic acid
CID 64561177
2-[3-[[1-(2,4-difluorophenyl)cyclopentanecarbonyl]amino]phenyl]acetic acid
CID 120530680
1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544305
2-[2-fluoro-4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]acetic acid
CID 122109940
4-(2,4-difluorophenyl)-N-(3-hydroxy-4-pyridinyl)oxane-4-carboxamide
CID 86786273
2-[4-[(1-ethylcyclopropanecarbonyl)amino]-2-fluorophenyl]acetic acid
CID 122109613
cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678235
4-(2-fluorophenyl)-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide
CID 100682380
2-[4-[(1-cyanocyclopentanecarbonyl)amino]-2-fluorophenyl]acetic acid
CID 122109738
4-(2,4-difluorophenyl)-N-[(1-methylpyrazol-3-yl)methyl]oxane-4-carboxamide
CID 146085454
4-(2-chloro-4-fluorophenyl)oxane-4-carboxylic acid
CID 63033334

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid (CID 122109753) is 2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)C2(c3ccc(F)cc3F)CCOCC2)cc1F.
What is the InChIKey of 2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid?
The InChIKey is LOVUINVYTSQTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4/c21-13-2-4-15(17(23)10-13)20(5-7-28-8-6-20)19(27)24-14-3-1-12(9-18(25)26)16(22)11-14/h1-4,10-11H,5-9H2,(H,24,27)(H,25,26).
What are the key properties of 2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid?
2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid has a molecular weight of 393.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 122109753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).