(2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid

C20H17F3N2O6 — CID 172919111

IUPAC(2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(/C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N2O6/c1-29-19(28)17(24-30-2)15-9-4-3-6-13(15)11-31-25-16(18(26)27)12-7-5-8-14(10-12)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27)/b24-17+,25-16+
InChIKeyPFBINAARDGLLJV-SHVSDHADSA-N
MW438.36 g/mol
LogP3.23
Rot. Bonds8

About (2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid

(2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 172919111) has the molecular formula C20H17F3N2O6 and a molecular weight of 438.36 g/mol. Its IUPAC name is (2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
PubChem CID172919111
Molecular FormulaC20H17F3N2O6
Molecular Weight438.36 g/mol
Exact Mass438.10
IUPAC Name(2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(/C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N2O6/c1-29-19(28)17(24-30-2)15-9-4-3-6-13(15)11-31-25-16(18(26)27)12-7-5-8-14(10-12)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27)/b24-17+,25-16+
InChIKeyPFBINAARDGLLJV-SHVSDHADSA-N
XLogP3.23
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate;2H-triazole
CID 174906541
methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 165361883
methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 25022864
methyl (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357
methoxymethane;methyl 2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 142494403
methyl (2Z)-2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylamino]oxymethyl]phenyl]acetate
CID 18433736
5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole;methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 11534926
methyl (2Z)-2-methoxyimino-2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]acetate
CID 172930342
methyl (E)-3-methylsulfanyl-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 11826010
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate
CID 166818345
methyl 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 85447593
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of (2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid (CID 172919111) is (2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for (2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for (2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid is CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(/C(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is PFBINAARDGLLJV-SHVSDHADSA-N. The full InChI is InChI=1S/C20H17F3N2O6/c1-29-19(28)17(24-30-2)15-9-4-3-6-13(15)11-31-25-16(18(26)27)12-7-5-8-14(10-12)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27)/b24-17+,25-16+.
What are the key properties of (2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid?
(2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 438.36 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 172919111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).