3-[1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethylideneamino]-3-methylbutan-2-one;1-(3-ethylazetidin-1-yl)-2-methylbutan-1-one;propane

C33H46FN3O3 — CID 144869952

IUPAC3-[1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethylideneamino]-3-methylbutan-2-one;1-(3-ethylazetidin-1-yl)-2-methylbutan-1-one;propane
SMILESCC(=O)C(C)(C)/N=C(\C)c1ccc(-c2nc3ccccc3o2)cc1F.CCC.CCC1CN(C(=O)C(C)CC)C1
InChIInChI=1S/C20H19FN2O2.C10H19NO.C3H8/c1-12(23-20(3,4)13(2)24)15-10-9-14(11-16(15)21)19-22-17-7-5-6-8-18(17)25-19;1-4-8(3)10(12)11-6-9(5-2)7-11;1-3-2/h5-11H,1-4H3;8-9H,4-7H2,1-3H3;3H2,1-2H3/b23-12+;;
InChIKeyILWMTGSCLQDGIL-BDXDFEPYSA-N
MW551.75 g/mol
LogP8.13
Rot. Bonds7

About 3-[1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethylideneamino]-3-methylbutan-2-one;1-(3-ethylazetidin-1-yl)-2-methylbutan-1-one;propane

3-[1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethylideneamino]-3-methylbutan-2-one;1-(3-ethylazetidin-1-yl)-2-methylbutan-1-one;propane (PubChem CID 144869952) has the molecular formula C33H46FN3O3 and a molecular weight of 551.75 g/mol. Its IUPAC name is 3-[1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethylideneamino]-3-methylbutan-2-one;1-(3-ethylazetidin-1-yl)-2-methylbutan-1-one;propane.

Molecular Properties

Compound Name3-[1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethylideneamino]-3-methylbutan-2-one;1-(3-ethylazetidin-1-yl)-2-methylbutan-1-one;propane
PubChem CID144869952
Molecular FormulaC33H46FN3O3
Molecular Weight551.75 g/mol
Exact Mass551.35
IUPAC Name3-[1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethylideneamino]-3-methylbutan-2-one;1-(3-ethylazetidin-1-yl)-2-methylbutan-1-one;propane
SMILESCC(=O)C(C)(C)/N=C(\C)c1ccc(-c2nc3ccccc3o2)cc1F.CCC.CCC1CN(C(=O)C(C)CC)C1
InChIInChI=1S/C20H19FN2O2.C10H19NO.C3H8/c1-12(23-20(3,4)13(2)24)15-10-9-14(11-16(15)21)19-22-17-7-5-6-8-18(17)25-19;1-4-8(3)10(12)11-6-9(5-2)7-11;1-3-2/h5-11H,1-4H3;8-9H,4-7H2,1-3H3;3H2,1-2H3/b23-12+;;
InChIKeyILWMTGSCLQDGIL-BDXDFEPYSA-N
XLogP8.13
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.75
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-1,3-benzoxazole
CID 155665537
1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethanol
CID 21413794
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077
4-(1,3-benzoxazol-2-yl)-2-chlorobenzoyl chloride
CID 20556598
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide
CID 23888524
acetic acid;2-(4-fluorophenyl)-1,3-benzoxazole;methane
CID 175273673
N-[2-[2-acetamido-5-(1,3-benzoxazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 10815304
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,2-dimethylpropanamide
CID 23102429
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenylacetamide
CID 23915149
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-2-methylpropanamide
CID 167932541

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethylideneamino]-3-methylbutan-2-one;1-(3-ethylazetidin-1-yl)-2-methylbutan-1-one;propane?
The IUPAC name of 3-[1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethylideneamino]-3-methylbutan-2-one;1-(3-ethylazetidin-1-yl)-2-methylbutan-1-one;propane (CID 144869952) is 3-[1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethylideneamino]-3-methylbutan-2-one;1-(3-ethylazetidin-1-yl)-2-methylbutan-1-one;propane.
What is the SMILES notation for 3-[1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethylideneamino]-3-methylbutan-2-one;1-(3-ethylazetidin-1-yl)-2-methylbutan-1-one;propane?
The canonical SMILES for 3-[1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethylideneamino]-3-methylbutan-2-one;1-(3-ethylazetidin-1-yl)-2-methylbutan-1-one;propane is CC(=O)C(C)(C)/N=C(\C)c1ccc(-c2nc3ccccc3o2)cc1F.CCC.CCC1CN(C(=O)C(C)CC)C1.
What is the InChIKey of 3-[1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethylideneamino]-3-methylbutan-2-one;1-(3-ethylazetidin-1-yl)-2-methylbutan-1-one;propane?
The InChIKey is ILWMTGSCLQDGIL-BDXDFEPYSA-N. The full InChI is InChI=1S/C20H19FN2O2.C10H19NO.C3H8/c1-12(23-20(3,4)13(2)24)15-10-9-14(11-16(15)21)19-22-17-7-5-6-8-18(17)25-19;1-4-8(3)10(12)11-6-9(5-2)7-11;1-3-2/h5-11H,1-4H3;8-9H,4-7H2,1-3H3;3H2,1-2H3/b23-12+;;.
What are the key properties of 3-[1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethylideneamino]-3-methylbutan-2-one;1-(3-ethylazetidin-1-yl)-2-methylbutan-1-one;propane?
3-[1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethylideneamino]-3-methylbutan-2-one;1-(3-ethylazetidin-1-yl)-2-methylbutan-1-one;propane has a molecular weight of 551.75 g/mol, XLogP of 8.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethylideneamino]-3-methylbutan-2-one;1-(3-ethylazetidin-1-yl)-2-methylbutan-1-one;propane is sourced from PubChem (CID 144869952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).