methyl 2-[3-(4-propan-2-ylphenyl)butylideneamino]benzoate

C21H25NO2 — CID 133112742

IUPACmethyl 2-[3-(4-propan-2-ylphenyl)butylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/CC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H25NO2/c1-15(2)17-9-11-18(12-10-17)16(3)13-14-22-20-8-6-5-7-19(20)21(23)24-4/h5-12,14-16H,13H2,1-4H3/b22-14+
InChIKeyIDFQQEGESAHJEM-HYARGMPZSA-N
MW323.44 g/mol
LogP5.49
Rot. Bonds6

About methyl 2-[3-(4-propan-2-ylphenyl)butylideneamino]benzoate

methyl 2-[3-(4-propan-2-ylphenyl)butylideneamino]benzoate (PubChem CID 133112742) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is methyl 2-[3-(4-propan-2-ylphenyl)butylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-propan-2-ylphenyl)butylideneamino]benzoate
PubChem CID133112742
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Namemethyl 2-[3-(4-propan-2-ylphenyl)butylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/CC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H25NO2/c1-15(2)17-9-11-18(12-10-17)16(3)13-14-22-20-8-6-5-7-19(20)21(23)24-4/h5-12,14-16H,13H2,1-4H3/b22-14+
InChIKeyIDFQQEGESAHJEM-HYARGMPZSA-N
XLogP5.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,2-diphenylethylideneamino)benzoate
CID 54471111
methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate
CID 4062869
methyl 2-[[(2R)-3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate
CID 129361915
methyl 2-[(cyanoamino)methylideneamino]benzoate
CID 12683019
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate
CID 135613003
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate
CID 135410048
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[(2-nitrophenyl)methylideneamino]benzoate
CID 11055192
1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate
CID 56504594
2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6426010

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-propan-2-ylphenyl)butylideneamino]benzoate?
The IUPAC name of methyl 2-[3-(4-propan-2-ylphenyl)butylideneamino]benzoate (CID 133112742) is methyl 2-[3-(4-propan-2-ylphenyl)butylideneamino]benzoate.
What is the SMILES notation for methyl 2-[3-(4-propan-2-ylphenyl)butylideneamino]benzoate?
The canonical SMILES for methyl 2-[3-(4-propan-2-ylphenyl)butylideneamino]benzoate is COC(=O)c1ccccc1/N=C/CC(C)c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 2-[3-(4-propan-2-ylphenyl)butylideneamino]benzoate?
The InChIKey is IDFQQEGESAHJEM-HYARGMPZSA-N. The full InChI is InChI=1S/C21H25NO2/c1-15(2)17-9-11-18(12-10-17)16(3)13-14-22-20-8-6-5-7-19(20)21(23)24-4/h5-12,14-16H,13H2,1-4H3/b22-14+.
What are the key properties of methyl 2-[3-(4-propan-2-ylphenyl)butylideneamino]benzoate?
methyl 2-[3-(4-propan-2-ylphenyl)butylideneamino]benzoate has a molecular weight of 323.44 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-propan-2-ylphenyl)butylideneamino]benzoate is sourced from PubChem (CID 133112742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).