5-chloro-2-methoxy-N-[(E)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide

C22H16ClF3N2O3 — CID 45109000

IUPAC5-chloro-2-methoxy-N-[(E)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)N/N=C/c1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H16ClF3N2O3/c1-30-20-9-8-16(23)12-19(20)21(29)28-27-13-14-4-2-6-17(10-14)31-18-7-3-5-15(11-18)22(24,25)26/h2-13H,1H3,(H,28,29)/b27-13+
InChIKeyBHLKIJKCIGCSPQ-UVHMKAGCSA-N
MW448.83 g/mol
LogP5.92
Rot. Bonds6

About 5-chloro-2-methoxy-N-[(E)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide

5-chloro-2-methoxy-N-[(E)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide (PubChem CID 45109000) has the molecular formula C22H16ClF3N2O3 and a molecular weight of 448.83 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[(E)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[(E)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
PubChem CID45109000
Molecular FormulaC22H16ClF3N2O3
Molecular Weight448.83 g/mol
Exact Mass448.08
IUPAC Name5-chloro-2-methoxy-N-[(E)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)N/N=C/c1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H16ClF3N2O3/c1-30-20-9-8-16(23)12-19(20)21(29)28-27-13-14-4-2-6-17(10-14)31-18-7-3-5-15(11-18)22(24,25)26/h2-13H,1H3,(H,28,29)/b27-13+
InChIKeyBHLKIJKCIGCSPQ-UVHMKAGCSA-N
XLogP5.92
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide
CID 66637894
5-bromo-2-methoxy-N-[(Z)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 94836303
5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxybenzamide
CID 6894279
5-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 840452
4-chloro-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 5134541
5-chloro-N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 4109085
3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126332450
5-chloro-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 5057069
2-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4924395
2,4-dichloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 6036717
2-(2,4-dichlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4924400
2,4-dichloro-N-[(3-chloro-4-methoxyphenyl)methylideneamino]benzamide
CID 3849495

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[(E)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[(E)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide (CID 45109000) is 5-chloro-2-methoxy-N-[(E)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[(E)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[(E)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide is COc1ccc(Cl)cc1C(=O)N/N=C/c1cccc(Oc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-chloro-2-methoxy-N-[(E)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide?
The InChIKey is BHLKIJKCIGCSPQ-UVHMKAGCSA-N. The full InChI is InChI=1S/C22H16ClF3N2O3/c1-30-20-9-8-16(23)12-19(20)21(29)28-27-13-14-4-2-6-17(10-14)31-18-7-3-5-15(11-18)22(24,25)26/h2-13H,1H3,(H,28,29)/b27-13+.
What are the key properties of 5-chloro-2-methoxy-N-[(E)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide?
5-chloro-2-methoxy-N-[(E)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide has a molecular weight of 448.83 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[(E)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 45109000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).