ethyl 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate

C18H17Cl2NO3 — CID 595962

IUPACethyl 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate
SMILESCCOC(=O)c1cccc(CON=C(C)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H17Cl2NO3/c1-3-23-18(22)15-6-4-5-13(9-15)11-24-21-12(2)14-7-8-16(19)17(20)10-14/h4-10H,3,11H2,1-2H3
InChIKeyDKTRBGUFZTXLFN-UHFFFAOYSA-N
MW366.24 g/mol
LogP5.11
Rot. Bonds6

About ethyl 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate

ethyl 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate (PubChem CID 595962) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is ethyl 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate
PubChem CID595962
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Nameethyl 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate
SMILESCCOC(=O)c1cccc(CON=C(C)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H17Cl2NO3/c1-3-23-18(22)15-6-4-5-13(9-15)11-24-21-12(2)14-7-8-16(19)17(20)10-14/h4-10H,3,11H2,1-2H3
InChIKeyDKTRBGUFZTXLFN-UHFFFAOYSA-N
XLogP5.11
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.24
LogP ≤ 55.11
H-Bond Donors ≤ 50
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-[[(E)-1-(4-chlorophenyl)ethylideneamino]oxymethyl]benzoic acid
CID 9582245
methyl (E)-2-[2-[[(E)-1-(6-chloro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 24970865
methyl (E)-2-[2-[[(E)-1-(5-chloro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 24970914
[(E)-1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate
CID 9583120
[[2-Oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate
CID 2803523
ethyl 3-[[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate
CID 5373864
methyl 3-[[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate
CID 5715899
[(Z)-[(2E)-2-benzylidenecyclopentylidene]amino] 3,4-dichlorobenzoate
CID 5930671
[(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 3,4-dichlorobenzoate
CID 5935456
[1-(3,4-Difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate
CID 2799898
Methyl 4-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-isoxazol-3-yl)-2-methylbenzoate
CID 86685464
tert-butyl 2-methyl-4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-isoxazol-3-yl]benzoate
CID 86727016

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate?
The IUPAC name of ethyl 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate (CID 595962) is ethyl 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate.
What is the SMILES notation for ethyl 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate?
The canonical SMILES for ethyl 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate is CCOC(=O)c1cccc(CON=C(C)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of ethyl 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate?
The InChIKey is DKTRBGUFZTXLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c1-3-23-18(22)15-6-4-5-13(9-15)11-24-21-12(2)14-7-8-16(19)17(20)10-14/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate?
ethyl 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate has a molecular weight of 366.24 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate is sourced from PubChem (CID 595962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).