2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide

C34H32ClF3N4O6 — CID 87316657

IUPAC2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1ccccc1COc1cc(C)ccc1C.O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H22N2O3.C15H10ClF3N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3;16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h5-11H,12H2,1-4H3,(H,20,22);1-8H,(H2,20,21,22,23)/b21-18+;
InChIKeyCUNDWWCDGLJEFL-GOSREXKOSA-N
MW685.10 g/mol
LogP7.18
Rot. Bonds9

About 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide

2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 87316657) has the molecular formula C34H32ClF3N4O6 and a molecular weight of 685.10 g/mol. Its IUPAC name is 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID87316657
Molecular FormulaC34H32ClF3N4O6
Molecular Weight685.10 g/mol
Exact Mass684.20
IUPAC Name2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1ccccc1COc1cc(C)ccc1C.O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H22N2O3.C15H10ClF3N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3;16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h5-11H,12H2,1-4H3,(H,20,22);1-8H,(H2,20,21,22,23)/b21-18+;
InChIKeyCUNDWWCDGLJEFL-GOSREXKOSA-N
XLogP7.18
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.10
LogP ≤ 57.18
H-Bond Donors ≤ 53
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

2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 172917326
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetohydrazide
CID 86584675
(2Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylideneacetamide
CID 18715723
(2Z)-2-methoxyimino-N-methyl-2-[2-[(2-methylphenoxy)methyl]phenyl]acetamide
CID 15335383
(2E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide;methyl (2E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 172928235
(2E)-2-[2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 59898777
(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 156812657
2-[2-[(3-chloro-5-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 142647261
(2Z)-2-[2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 22419059
(2E)-2-[2-[[2-(2,2-dichloroethenyl)-4-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87559446
2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 173157091
(2E)-2-[2-[(3,5-dichloro-4-methoxyphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87773755

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 87316657) is 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N/OC)c1ccccc1COc1cc(C)ccc1C.O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is CUNDWWCDGLJEFL-GOSREXKOSA-N. The full InChI is InChI=1S/C19H22N2O3.C15H10ClF3N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3;16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h5-11H,12H2,1-4H3,(H,20,22);1-8H,(H2,20,21,22,23)/b21-18+;.
What are the key properties of 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide?
2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 685.10 g/mol, XLogP of 7.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 87316657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).