3-(5-acetylfuran-2-yl)benzoic acid;3-(5-acetylfuran-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine

C52H48F2N4O9 — CID 159775641

IUPAC3-(5-acetylfuran-2-yl)benzoic acid;3-(5-acetylfuran-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine
SMILESCC(=O)c1ccc(-c2cccc(C(=O)NCC(C)(C)c3coc(-c4ccc(F)cc4)n3)c2)o1.CC(=O)c1ccc(-c2cccc(C(=O)O)c2)o1.CC(C)(CN)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C26H23FN2O4.C13H15FN2O.C13H10O4/c1-16(30)21-11-12-22(33-21)18-5-4-6-19(13-18)24(31)28-15-26(2,3)23-14-32-25(29-23)17-7-9-20(27)10-8-17;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;1-8(14)11-5-6-12(17-11)9-3-2-4-10(7-9)13(15)16/h4-14H,15H2,1-3H3,(H,28,31);3-7H,8,15H2,1-2H3;2-7H,1H3,(H,15,16)
InChIKeyNGRWYYZKBACPCC-UHFFFAOYSA-N
MW910.97 g/mol
LogP11.22
Rot. Bonds13

About 3-(5-acetylfuran-2-yl)benzoic acid;3-(5-acetylfuran-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine

3-(5-acetylfuran-2-yl)benzoic acid;3-(5-acetylfuran-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine (PubChem CID 159775641) has the molecular formula C52H48F2N4O9 and a molecular weight of 910.97 g/mol. Its IUPAC name is 3-(5-acetylfuran-2-yl)benzoic acid;3-(5-acetylfuran-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-(5-acetylfuran-2-yl)benzoic acid;3-(5-acetylfuran-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine
PubChem CID159775641
Molecular FormulaC52H48F2N4O9
Molecular Weight910.97 g/mol
Exact Mass910.34
IUPAC Name3-(5-acetylfuran-2-yl)benzoic acid;3-(5-acetylfuran-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine
SMILESCC(=O)c1ccc(-c2cccc(C(=O)NCC(C)(C)c3coc(-c4ccc(F)cc4)n3)c2)o1.CC(=O)c1ccc(-c2cccc(C(=O)O)c2)o1.CC(C)(CN)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C26H23FN2O4.C13H15FN2O.C13H10O4/c1-16(30)21-11-12-22(33-21)18-5-4-6-19(13-18)24(31)28-15-26(2,3)23-14-32-25(29-23)17-7-9-20(27)10-8-17;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;1-8(14)11-5-6-12(17-11)9-3-2-4-10(7-9)13(15)16/h4-14H,15H2,1-3H3,(H,28,31);3-7H,8,15H2,1-2H3;2-7H,1H3,(H,15,16)
InChIKeyNGRWYYZKBACPCC-UHFFFAOYSA-N
XLogP11.22
TPSA204.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.97
LogP ≤ 511.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-(5-acetylfuran-2-yl)benzoic acid;3-(5-acetylfuran-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-acetylfuran-2-yl)benzoic acid;3-(5-acetylfuran-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine?
The IUPAC name of 3-(5-acetylfuran-2-yl)benzoic acid;3-(5-acetylfuran-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine (CID 159775641) is 3-(5-acetylfuran-2-yl)benzoic acid;3-(5-acetylfuran-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-(5-acetylfuran-2-yl)benzoic acid;3-(5-acetylfuran-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine?
The canonical SMILES for 3-(5-acetylfuran-2-yl)benzoic acid;3-(5-acetylfuran-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine is CC(=O)c1ccc(-c2cccc(C(=O)NCC(C)(C)c3coc(-c4ccc(F)cc4)n3)c2)o1.CC(=O)c1ccc(-c2cccc(C(=O)O)c2)o1.CC(C)(CN)c1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-(5-acetylfuran-2-yl)benzoic acid;3-(5-acetylfuran-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine?
The InChIKey is NGRWYYZKBACPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4.C13H15FN2O.C13H10O4/c1-16(30)21-11-12-22(33-21)18-5-4-6-19(13-18)24(31)28-15-26(2,3)23-14-32-25(29-23)17-7-9-20(27)10-8-17;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;1-8(14)11-5-6-12(17-11)9-3-2-4-10(7-9)13(15)16/h4-14H,15H2,1-3H3,(H,28,31);3-7H,8,15H2,1-2H3;2-7H,1H3,(H,15,16).
What are the key properties of 3-(5-acetylfuran-2-yl)benzoic acid;3-(5-acetylfuran-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine?
3-(5-acetylfuran-2-yl)benzoic acid;3-(5-acetylfuran-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine has a molecular weight of 910.97 g/mol, XLogP of 11.22, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetylfuran-2-yl)benzoic acid;3-(5-acetylfuran-2-yl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 159775641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).