ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate

C18H19NO3 — CID 4257096

IUPACethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate
SMILESCCOC(=O)c1cccc(/N=C/c2cc(C)c(O)c(C)c2)c1
InChIInChI=1S/C18H19NO3/c1-4-22-18(21)15-6-5-7-16(10-15)19-11-14-8-12(2)17(20)13(3)9-14/h5-11,20H,4H2,1-3H3/b19-11+
InChIKeyYLUVQGAOKCMLAR-YBFXNURJSA-N
MW297.35 g/mol
LogP3.94
Rot. Bonds4

About ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate

ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate (PubChem CID 4257096) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate
PubChem CID4257096
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Nameethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate
SMILESCCOC(=O)c1cccc(/N=C/c2cc(C)c(O)c(C)c2)c1
InChIInChI=1S/C18H19NO3/c1-4-22-18(21)15-6-5-7-16(10-15)19-11-14-8-12(2)17(20)13(3)9-14/h5-11,20H,4H2,1-3H3/b19-11+
InChIKeyYLUVQGAOKCMLAR-YBFXNURJSA-N
XLogP3.94
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate
CID 4200499
ethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate
CID 50857831
ethyl 3-[4-(benzylideneamino)phenyl]benzoate
CID 135067809
ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135470572
(3-ethoxycarbonylphenyl)iminoazanium
CID 144841840
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794468
ethyl 3-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 1109672
ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate
CID 3416784
ethyl 3-[[2-(4-chlorophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoate
CID 4654429
4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126231982
ethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate
CID 87923954

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate?
The IUPAC name of ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate (CID 4257096) is ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate?
The canonical SMILES for ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate is CCOC(=O)c1cccc(/N=C/c2cc(C)c(O)c(C)c2)c1.
What is the InChIKey of ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate?
The InChIKey is YLUVQGAOKCMLAR-YBFXNURJSA-N. The full InChI is InChI=1S/C18H19NO3/c1-4-22-18(21)15-6-5-7-16(10-15)19-11-14-8-12(2)17(20)13(3)9-14/h5-11,20H,4H2,1-3H3/b19-11+.
What are the key properties of ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate?
ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate has a molecular weight of 297.35 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate is sourced from PubChem (CID 4257096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).