ethyl 2-[2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate

C23H17ClF3NO4 — CID 136916347

IUPACethyl 2-[2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate
SMILESCCOC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C/c1cccc(Cl)c1O
InChIInChI=1S/C23H17ClF3NO4/c1-2-31-22(30)16-7-3-4-9-19(16)32-20-11-10-15(23(25,26)27)12-18(20)28-13-14-6-5-8-17(24)21(14)29/h3-13,29H,2H2,1H3/b28-13+
InChIKeyJPHYTTNMKVVVOC-XODNFHPESA-N
MW463.84 g/mol
LogP6.78
Rot. Bonds6

About ethyl 2-[2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate

ethyl 2-[2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate (PubChem CID 136916347) has the molecular formula C23H17ClF3NO4 and a molecular weight of 463.84 g/mol. Its IUPAC name is ethyl 2-[2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate
PubChem CID136916347
Molecular FormulaC23H17ClF3NO4
Molecular Weight463.84 g/mol
Exact Mass463.08
IUPAC Nameethyl 2-[2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate
SMILESCCOC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C/c1cccc(Cl)c1O
InChIInChI=1S/C23H17ClF3NO4/c1-2-31-22(30)16-7-3-4-9-19(16)32-20-11-10-15(23(25,26)27)12-18(20)28-13-14-6-5-8-17(24)21(14)29/h3-13,29H,2H2,1H3/b28-13+
InChIKeyJPHYTTNMKVVVOC-XODNFHPESA-N
XLogP6.78
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.84
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate
CID 136916348
2-ethoxy-6-[[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 136676394
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108
ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate
CID 135657427
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
2,4-dichloro-6-[[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 3382643
1-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 20571965
2-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 137172088
N-[(3-chloro-2-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 142499205
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 2447925
2-ethyl-6-[[2-[[3-ethyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol
CID 137090771
ethyl 2-(dibromomethyl)-4-(trifluoromethyl)benzoate
CID 69434080

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate?
The IUPAC name of ethyl 2-[2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate (CID 136916347) is ethyl 2-[2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate.
What is the SMILES notation for ethyl 2-[2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate?
The canonical SMILES for ethyl 2-[2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate is CCOC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C/c1cccc(Cl)c1O.
What is the InChIKey of ethyl 2-[2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate?
The InChIKey is JPHYTTNMKVVVOC-XODNFHPESA-N. The full InChI is InChI=1S/C23H17ClF3NO4/c1-2-31-22(30)16-7-3-4-9-19(16)32-20-11-10-15(23(25,26)27)12-18(20)28-13-14-6-5-8-17(24)21(14)29/h3-13,29H,2H2,1H3/b28-13+.
What are the key properties of ethyl 2-[2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate?
ethyl 2-[2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate has a molecular weight of 463.84 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate is sourced from PubChem (CID 136916347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).