1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane

C18H20F2N3O4+ — CID 169120023

IUPAC1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane
SMILESCC.COc1ccc(COc2cc(F)cc(F)c2N2CC(=O)N[N+]2=O)cc1
InChIInChI=1S/C16H13F2N3O4.C2H6/c1-24-12-4-2-10(3-5-12)9-25-14-7-11(17)6-13(18)16(14)20-8-15(22)19-21(20)23;1-2/h2-7H,8-9H2,1H3;1-2H3/p+1
InChIKeyHKSXXHOMOHCLMC-UHFFFAOYSA-O
MW380.37 g/mol
LogP3.12
Rot. Bonds5

About 1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane

1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane (PubChem CID 169120023) has the molecular formula C18H20F2N3O4+ and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane.

Molecular Properties

Compound Name1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane
PubChem CID169120023
Molecular FormulaC18H20F2N3O4+
Molecular Weight380.37 g/mol
Exact Mass380.14
IUPAC Name1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane
SMILESCC.COc1ccc(COc2cc(F)cc(F)c2N2CC(=O)N[N+]2=O)cc1
InChIInChI=1S/C16H13F2N3O4.C2H6/c1-24-12-4-2-10(3-5-12)9-25-14-7-11(17)6-13(18)16(14)20-8-15(22)19-21(20)23;1-2/h2-7H,8-9H2,1H3;1-2H3/p+1
InChIKeyHKSXXHOMOHCLMC-UHFFFAOYSA-O
XLogP3.12
TPSA70.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dioxotriazolidin-2-ium-1-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzaldehyde;rutherfordium;sulfanide
CID 169119859
4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid
CID 170052315
7-fluoro-5-[(4-methoxyphenyl)methoxy]-3H-quinazolin-4-one
CID 139330431
4-(bromomethyl)-2-fluoro-1-[(4-methoxyphenyl)methoxy]benzene
CID 107691631
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
5-fluoro-2-[(4-methoxyphenyl)methoxy]aniline
CID 19627149
5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171764128
4-[[3-fluoro-5-[(4-methoxyphenyl)methoxy]-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-N-methylcyclohexane-1-carboxamide
CID 169290412
1-[4,5-difluoro-2-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 71248787
[3-fluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methanamine
CID 28966349
1-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]propan-2-amine
CID 107700785
(NE)-N-[1-[2-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]ethylidene]hydroxylamine
CID 82003192

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane?
The IUPAC name of 1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane (CID 169120023) is 1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane.
What is the SMILES notation for 1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane?
The canonical SMILES for 1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane is CC.COc1ccc(COc2cc(F)cc(F)c2N2CC(=O)N[N+]2=O)cc1.
What is the InChIKey of 1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane?
The InChIKey is HKSXXHOMOHCLMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13F2N3O4.C2H6/c1-24-12-4-2-10(3-5-12)9-25-14-7-11(17)6-13(18)16(14)20-8-15(22)19-21(20)23;1-2/h2-7H,8-9H2,1H3;1-2H3/p+1.
What are the key properties of 1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane?
1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane has a molecular weight of 380.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane is sourced from PubChem (CID 169120023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).