4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid

C20H20FNO4 — CID 119128001

IUPAC4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1
InChIInChI=1S/C20H20FNO4/c21-17-7-5-16(6-8-17)20(9-11-26-12-10-20)19(25)22-13-14-1-3-15(4-2-14)18(23)24/h1-8H,9-13H2,(H,22,25)(H,23,24)
InChIKeyOAMSPBNVMUPQNR-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.89
Rot. Bonds5

About 4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid

4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 119128001) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is 4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid
PubChem CID119128001
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1
InChIInChI=1S/C20H20FNO4/c21-17-7-5-16(6-8-17)20(9-11-26-12-10-20)19(25)22-13-14-1-3-15(4-2-14)18(23)24/h1-8H,9-13H2,(H,22,25)(H,23,24)
InChIKeyOAMSPBNVMUPQNR-UHFFFAOYSA-N
XLogP2.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 2540117
4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid
CID 119128032
N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 119064513
N-[(4-morpholin-4-ylphenyl)methyl]-4-phenyloxane-4-carboxamide
CID 56922873
4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid
CID 134561755
N-(2-amino-2-oxoethyl)-4-[[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]benzamide
CID 60516608
N-(3,3-diphenylpropyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 27456804
N-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride
CID 119547579
4-(4-methoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide
CID 47720644
2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid
CID 119233889
4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid
CID 136556152
4-[[(4-cyanooxane-4-carbonyl)amino]methyl]benzoic acid
CID 99038411

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid (CID 119128001) is 4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1.
What is the InChIKey of 4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is OAMSPBNVMUPQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c21-17-7-5-16(6-8-17)20(9-11-26-12-10-20)19(25)22-13-14-1-3-15(4-2-14)18(23)24/h1-8H,9-13H2,(H,22,25)(H,23,24).
What are the key properties of 4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid?
4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 357.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119128001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).