lithium;5-(5-fluoro-2-methoxyphenyl)-2,5-dimethylhexan-3-one;3-(5-fluoro-2-methoxyphenyl)-3-methyl-1-morpholin-4-ylbutan-1-one;propane

C34H50F2LiNO5 — CID 157440883

IUPAClithium;5-(5-fluoro-2-methoxyphenyl)-2,5-dimethylhexan-3-one;3-(5-fluoro-2-methoxyphenyl)-3-methyl-1-morpholin-4-ylbutan-1-one;propane
SMILESCOc1ccc(F)cc1C(C)(C)CC(=O)C(C)C.COc1ccc(F)cc1C(C)(C)CC(=O)N1CCOCC1.C[CH-]C.[Li+]
InChIInChI=1S/C16H22FNO3.C15H21FO2.C3H7.Li/c1-16(2,11-15(19)18-6-8-21-9-7-18)13-10-12(17)4-5-14(13)20-3;1-10(2)13(17)9-15(3,4)12-8-11(16)6-7-14(12)18-5;1-3-2;/h4-5,10H,6-9,11H2,1-3H3;6-8,10H,9H2,1-5H3;3H,1-2H3;/q;;-1;+1
InChIKeySZLPTJOVVKKAAD-UHFFFAOYSA-N
MW597.71 g/mol
LogP4.32
Rot. Bonds9

About lithium;5-(5-fluoro-2-methoxyphenyl)-2,5-dimethylhexan-3-one;3-(5-fluoro-2-methoxyphenyl)-3-methyl-1-morpholin-4-ylbutan-1-one;propane

lithium;5-(5-fluoro-2-methoxyphenyl)-2,5-dimethylhexan-3-one;3-(5-fluoro-2-methoxyphenyl)-3-methyl-1-morpholin-4-ylbutan-1-one;propane (PubChem CID 157440883) has the molecular formula C34H50F2LiNO5 and a molecular weight of 597.71 g/mol. Its IUPAC name is lithium;5-(5-fluoro-2-methoxyphenyl)-2,5-dimethylhexan-3-one;3-(5-fluoro-2-methoxyphenyl)-3-methyl-1-morpholin-4-ylbutan-1-one;propane.

Molecular Properties

Compound Namelithium;5-(5-fluoro-2-methoxyphenyl)-2,5-dimethylhexan-3-one;3-(5-fluoro-2-methoxyphenyl)-3-methyl-1-morpholin-4-ylbutan-1-one;propane
PubChem CID157440883
Molecular FormulaC34H50F2LiNO5
Molecular Weight597.71 g/mol
Exact Mass597.38
IUPAC Namelithium;5-(5-fluoro-2-methoxyphenyl)-2,5-dimethylhexan-3-one;3-(5-fluoro-2-methoxyphenyl)-3-methyl-1-morpholin-4-ylbutan-1-one;propane
SMILESCOc1ccc(F)cc1C(C)(C)CC(=O)C(C)C.COc1ccc(F)cc1C(C)(C)CC(=O)N1CCOCC1.C[CH-]C.[Li+]
InChIInChI=1S/C16H22FNO3.C15H21FO2.C3H7.Li/c1-16(2,11-15(19)18-6-8-21-9-7-18)13-10-12(17)4-5-14(13)20-3;1-10(2)13(17)9-15(3,4)12-8-11(16)6-7-14(12)18-5;1-3-2;/h4-5,10H,6-9,11H2,1-3H3;6-8,10H,9H2,1-5H3;3H,1-2H3;/q;;-1;+1
InChIKeySZLPTJOVVKKAAD-UHFFFAOYSA-N
XLogP4.32
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze lithium;5-(5-fluoro-2-methoxyphenyl)-2,5-dimethylhexan-3-one;3-(5-fluoro-2-methoxyphenyl)-3-methyl-1-morpholin-4-ylbutan-1-one;propane with MolForge

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Launch Full Analysis

Related Compounds

3-(5-fluoro-2-methylphenyl)-3-methyl-1-morpholin-4-ylpentan-1-one
CID 143024550
2-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]-1-morpholin-4-ylethanone
CID 63365946
methyl 5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 71210621
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
1-(4-acetylpiperazin-1-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone
CID 110767129
2-(2,4-difluorophenoxy)-1-morpholin-4-ylethanone
CID 17190869
5-fluoro-2-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide
CID 82915954
5-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-one
CID 142814279
N-[2-(5-fluoro-2-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176113
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-1-morpholin-4-ylethanone
CID 63368114
2-(5-fluoro-2-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82087911
2-(2-chloro-4-fluorophenoxy)-1-morpholin-4-ylethanone
CID 17190853

Frequently Asked Questions

What is the IUPAC name of lithium;5-(5-fluoro-2-methoxyphenyl)-2,5-dimethylhexan-3-one;3-(5-fluoro-2-methoxyphenyl)-3-methyl-1-morpholin-4-ylbutan-1-one;propane?
The IUPAC name of lithium;5-(5-fluoro-2-methoxyphenyl)-2,5-dimethylhexan-3-one;3-(5-fluoro-2-methoxyphenyl)-3-methyl-1-morpholin-4-ylbutan-1-one;propane (CID 157440883) is lithium;5-(5-fluoro-2-methoxyphenyl)-2,5-dimethylhexan-3-one;3-(5-fluoro-2-methoxyphenyl)-3-methyl-1-morpholin-4-ylbutan-1-one;propane.
What is the SMILES notation for lithium;5-(5-fluoro-2-methoxyphenyl)-2,5-dimethylhexan-3-one;3-(5-fluoro-2-methoxyphenyl)-3-methyl-1-morpholin-4-ylbutan-1-one;propane?
The canonical SMILES for lithium;5-(5-fluoro-2-methoxyphenyl)-2,5-dimethylhexan-3-one;3-(5-fluoro-2-methoxyphenyl)-3-methyl-1-morpholin-4-ylbutan-1-one;propane is COc1ccc(F)cc1C(C)(C)CC(=O)C(C)C.COc1ccc(F)cc1C(C)(C)CC(=O)N1CCOCC1.C[CH-]C.[Li+].
What is the InChIKey of lithium;5-(5-fluoro-2-methoxyphenyl)-2,5-dimethylhexan-3-one;3-(5-fluoro-2-methoxyphenyl)-3-methyl-1-morpholin-4-ylbutan-1-one;propane?
The InChIKey is SZLPTJOVVKKAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3.C15H21FO2.C3H7.Li/c1-16(2,11-15(19)18-6-8-21-9-7-18)13-10-12(17)4-5-14(13)20-3;1-10(2)13(17)9-15(3,4)12-8-11(16)6-7-14(12)18-5;1-3-2;/h4-5,10H,6-9,11H2,1-3H3;6-8,10H,9H2,1-5H3;3H,1-2H3;/q;;-1;+1.
What are the key properties of lithium;5-(5-fluoro-2-methoxyphenyl)-2,5-dimethylhexan-3-one;3-(5-fluoro-2-methoxyphenyl)-3-methyl-1-morpholin-4-ylbutan-1-one;propane?
lithium;5-(5-fluoro-2-methoxyphenyl)-2,5-dimethylhexan-3-one;3-(5-fluoro-2-methoxyphenyl)-3-methyl-1-morpholin-4-ylbutan-1-one;propane has a molecular weight of 597.71 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-(5-fluoro-2-methoxyphenyl)-2,5-dimethylhexan-3-one;3-(5-fluoro-2-methoxyphenyl)-3-methyl-1-morpholin-4-ylbutan-1-one;propane is sourced from PubChem (CID 157440883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).