acetic acid;methane;(2-methylidene-5-oxopyrrolidin-1-yl) acetate;methylimino(oxo)methane;methylimino(sulfanylidene)methane;(2,3,5,6-tetrafluoro-4-methylphenyl) acetate

C23H29F4N3O8S — CID 157240645

IUPACacetic acid;methane;(2-methylidene-5-oxopyrrolidin-1-yl) acetate;methylimino(oxo)methane;methylimino(sulfanylidene)methane;(2,3,5,6-tetrafluoro-4-methylphenyl) acetate
SMILESC.C=C1CCC(=O)N1OC(C)=O.CC(=O)O.CC(=O)Oc1c(F)c(F)c(C)c(F)c1F.CN=C=O.CN=C=S
InChIInChI=1S/C9H6F4O2.C7H9NO3.C2H3NO.C2H3NS.C2H4O2.CH4/c1-3-5(10)7(12)9(15-4(2)14)8(13)6(3)11;1-5-3-4-7(10)8(5)11-6(2)9;2*1-3-2-4;1-2(3)4;/h1-2H3;1,3-4H2,2H3;2*1H3;1H3,(H,3,4);1H4
InChIKeyITUFIFXABIBZJH-UHFFFAOYSA-N
MW583.56 g/mol
LogP4.48
Rot. Bonds2

About acetic acid;methane;(2-methylidene-5-oxopyrrolidin-1-yl) acetate;methylimino(oxo)methane;methylimino(sulfanylidene)methane;(2,3,5,6-tetrafluoro-4-methylphenyl) acetate

acetic acid;methane;(2-methylidene-5-oxopyrrolidin-1-yl) acetate;methylimino(oxo)methane;methylimino(sulfanylidene)methane;(2,3,5,6-tetrafluoro-4-methylphenyl) acetate (PubChem CID 157240645) has the molecular formula C23H29F4N3O8S and a molecular weight of 583.56 g/mol. Its IUPAC name is acetic acid;methane;(2-methylidene-5-oxopyrrolidin-1-yl) acetate;methylimino(oxo)methane;methylimino(sulfanylidene)methane;(2,3,5,6-tetrafluoro-4-methylphenyl) acetate.

Molecular Properties

Compound Nameacetic acid;methane;(2-methylidene-5-oxopyrrolidin-1-yl) acetate;methylimino(oxo)methane;methylimino(sulfanylidene)methane;(2,3,5,6-tetrafluoro-4-methylphenyl) acetate
PubChem CID157240645
Molecular FormulaC23H29F4N3O8S
Molecular Weight583.56 g/mol
Exact Mass583.16
IUPAC Nameacetic acid;methane;(2-methylidene-5-oxopyrrolidin-1-yl) acetate;methylimino(oxo)methane;methylimino(sulfanylidene)methane;(2,3,5,6-tetrafluoro-4-methylphenyl) acetate
SMILESC.C=C1CCC(=O)N1OC(C)=O.CC(=O)O.CC(=O)Oc1c(F)c(F)c(C)c(F)c1F.CN=C=O.CN=C=S
InChIInChI=1S/C9H6F4O2.C7H9NO3.C2H3NO.C2H3NS.C2H4O2.CH4/c1-3-5(10)7(12)9(15-4(2)14)8(13)6(3)11;1-5-3-4-7(10)8(5)11-6(2)9;2*1-3-2-4;1-2(3)4;/h1-2H3;1,3-4H2,2H3;2*1H3;1H3,(H,3,4);1H4
InChIKeyITUFIFXABIBZJH-UHFFFAOYSA-N
XLogP4.48
TPSA152.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.56
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

bis((2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate);(2-methylidene-5-oxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate
CID 162201087
ethane;(2-ethenylidene-5-oxopyrrolidin-1-yl) acetate
CID 170744757
(2-oxo-5-propan-2-ylidenepyrrolidin-1-yl) acetate
CID 174287021
propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate
CID 145302022
(2-methylidene-5-oxopyrrolidin-1-yl) [(E)-3-methylpent-3-enyl] carbonate
CID 155073311
1-azabicyclo[2.1.0]pent-3-ene-2,5-dione;(2,5-dioxopyrrolidin-1-yl) acetate
CID 87283400
1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;1,2,4,5-tetrafluoro-3-methyl-6-[(2-methylpropan-2-yl)oxy]benzene
CID 160774064
(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate
CID 89308664
(2,3,4,5,6-pentamethylphenyl) acetate
CID 12655239
2-[4,10-bis(carboxymethyl)-7-[2-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142372391
(2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate
CID 58571992
(2-methylidene-5-oxopyrrolidin-1-yl) 3-propylsulfanylpropanoate
CID 154964233

Frequently Asked Questions

What is the IUPAC name of acetic acid;methane;(2-methylidene-5-oxopyrrolidin-1-yl) acetate;methylimino(oxo)methane;methylimino(sulfanylidene)methane;(2,3,5,6-tetrafluoro-4-methylphenyl) acetate?
The IUPAC name of acetic acid;methane;(2-methylidene-5-oxopyrrolidin-1-yl) acetate;methylimino(oxo)methane;methylimino(sulfanylidene)methane;(2,3,5,6-tetrafluoro-4-methylphenyl) acetate (CID 157240645) is acetic acid;methane;(2-methylidene-5-oxopyrrolidin-1-yl) acetate;methylimino(oxo)methane;methylimino(sulfanylidene)methane;(2,3,5,6-tetrafluoro-4-methylphenyl) acetate.
What is the SMILES notation for acetic acid;methane;(2-methylidene-5-oxopyrrolidin-1-yl) acetate;methylimino(oxo)methane;methylimino(sulfanylidene)methane;(2,3,5,6-tetrafluoro-4-methylphenyl) acetate?
The canonical SMILES for acetic acid;methane;(2-methylidene-5-oxopyrrolidin-1-yl) acetate;methylimino(oxo)methane;methylimino(sulfanylidene)methane;(2,3,5,6-tetrafluoro-4-methylphenyl) acetate is C.C=C1CCC(=O)N1OC(C)=O.CC(=O)O.CC(=O)Oc1c(F)c(F)c(C)c(F)c1F.CN=C=O.CN=C=S.
What is the InChIKey of acetic acid;methane;(2-methylidene-5-oxopyrrolidin-1-yl) acetate;methylimino(oxo)methane;methylimino(sulfanylidene)methane;(2,3,5,6-tetrafluoro-4-methylphenyl) acetate?
The InChIKey is ITUFIFXABIBZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O2.C7H9NO3.C2H3NO.C2H3NS.C2H4O2.CH4/c1-3-5(10)7(12)9(15-4(2)14)8(13)6(3)11;1-5-3-4-7(10)8(5)11-6(2)9;2*1-3-2-4;1-2(3)4;/h1-2H3;1,3-4H2,2H3;2*1H3;1H3,(H,3,4);1H4.
What are the key properties of acetic acid;methane;(2-methylidene-5-oxopyrrolidin-1-yl) acetate;methylimino(oxo)methane;methylimino(sulfanylidene)methane;(2,3,5,6-tetrafluoro-4-methylphenyl) acetate?
acetic acid;methane;(2-methylidene-5-oxopyrrolidin-1-yl) acetate;methylimino(oxo)methane;methylimino(sulfanylidene)methane;(2,3,5,6-tetrafluoro-4-methylphenyl) acetate has a molecular weight of 583.56 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methane;(2-methylidene-5-oxopyrrolidin-1-yl) acetate;methylimino(oxo)methane;methylimino(sulfanylidene)methane;(2,3,5,6-tetrafluoro-4-methylphenyl) acetate is sourced from PubChem (CID 157240645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).