[4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid

C23H26F2N2O7 — CID 172580439

IUPAC[4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(OC(F)F)cc2)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C21H24F2N2O3.C2H2O4/c1-5-25(4)13-24-19-11-14(2)18(10-15(19)3)20(26)27-12-16-6-8-17(9-7-16)28-21(22)23;3-1(4)2(5)6/h6-11,13,21H,5,12H2,1-4H3;(H,3,4)(H,5,6)/b24-13+;
InChIKeyWCRDSCYKQKLKBD-KEJAMGHHSA-N
MW480.46 g/mol
LogP4.03
Rot. Bonds8

About [4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid

[4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid (PubChem CID 172580439) has the molecular formula C23H26F2N2O7 and a molecular weight of 480.46 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid
PubChem CID172580439
Molecular FormulaC23H26F2N2O7
Molecular Weight480.46 g/mol
Exact Mass480.17
IUPAC Name[4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(OC(F)F)cc2)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C21H24F2N2O3.C2H2O4/c1-5-25(4)13-24-19-11-14(2)18(10-15(19)3)20(26)27-12-16-6-8-17(9-7-16)28-21(22)23;3-1(4)2(5)6/h6-11,13,21H,5,12H2,1-4H3;(H,3,4)(H,5,6)/b24-13+;
InChIKeyWCRDSCYKQKLKBD-KEJAMGHHSA-N
XLogP4.03
TPSA125.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325371
N'-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 163372361
(4,5-difluoro-2-methoxyphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155324766
(4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-fluoro-2-methylbenzoate
CID 155324885
[2-(trifluoromethyl)-4-pyridinyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155324797
(3-fluoro-4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325393
(5-bromo-4,4,5,5-tetrafluoropentyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325300
[4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155324795
N'-[4-[3-(difluoromethoxy)anilino]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 142322836
N'-[4-[2-(4-tert-butylphenyl)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 170655932
2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
CID 155325361
(2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155325412

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid?
The IUPAC name of [4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid (CID 172580439) is [4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid.
What is the SMILES notation for [4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid?
The canonical SMILES for [4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid is CCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(OC(F)F)cc2)cc1C.O=C(O)C(=O)O.
What is the InChIKey of [4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid?
The InChIKey is WCRDSCYKQKLKBD-KEJAMGHHSA-N. The full InChI is InChI=1S/C21H24F2N2O3.C2H2O4/c1-5-25(4)13-24-19-11-14(2)18(10-15(19)3)20(26)27-12-16-6-8-17(9-7-16)28-21(22)23;3-1(4)2(5)6/h6-11,13,21H,5,12H2,1-4H3;(H,3,4)(H,5,6)/b24-13+;.
What are the key properties of [4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid?
[4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid has a molecular weight of 480.46 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid is sourced from PubChem (CID 172580439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).