methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate

C18H19NO3 — CID 3955104

IUPACmethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(/N=C/c2cc(C)c(O)c(C)c2)c(C)c1
InChIInChI=1S/C18H19NO3/c1-11-9-15(18(21)22-4)5-6-16(11)19-10-14-7-12(2)17(20)13(3)8-14/h5-10,20H,1-4H3/b19-10+
InChIKeyJMEIOXLSUYTRNW-VXLYETTFSA-N
MW297.35 g/mol
LogP3.85
Rot. Bonds3

About methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate

methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate (PubChem CID 3955104) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate
PubChem CID3955104
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Namemethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(/N=C/c2cc(C)c(O)c(C)c2)c(C)c1
InChIInChI=1S/C18H19NO3/c1-11-9-15(18(21)22-4)5-6-16(11)19-10-14-7-12(2)17(20)13(3)8-14/h5-10,20H,1-4H3/b19-10+
InChIKeyJMEIOXLSUYTRNW-VXLYETTFSA-N
XLogP3.85
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.85
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

methyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate
CID 137100154
methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate
CID 50857807
methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate
CID 135430209
methyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate
CID 126107267
4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126261923
methyl 4-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoate
CID 50866348
ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate
CID 4257096
methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate
CID 136744502
methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate
CID 44552214
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate
CID 169364915
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate (CID 3955104) is methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate is COC(=O)c1ccc(/N=C/c2cc(C)c(O)c(C)c2)c(C)c1.
What is the InChIKey of methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate?
The InChIKey is JMEIOXLSUYTRNW-VXLYETTFSA-N. The full InChI is InChI=1S/C18H19NO3/c1-11-9-15(18(21)22-4)5-6-16(11)19-10-14-7-12(2)17(20)13(3)8-14/h5-10,20H,1-4H3/b19-10+.
What are the key properties of methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate?
methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate has a molecular weight of 297.35 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate is sourced from PubChem (CID 3955104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).