2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate

C18H21NO6 — CID 57049362

IUPAC2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate
SMILESCC(C)COC(=O)c1ccc(/N=C/C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C18H21NO6/c1-11(2)10-23-15(20)12-5-7-13(8-6-12)19-9-14-16(21)24-18(3,4)25-17(14)22/h5-9,11,14H,10H2,1-4H3/b19-9+
InChIKeySQROJGANTMHLRO-DJKKODMXSA-N
MW347.37 g/mol
LogP2.65
Rot. Bonds5

About 2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate

2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate (PubChem CID 57049362) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate
PubChem CID57049362
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate
SMILESCC(C)COC(=O)c1ccc(/N=C/C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C18H21NO6/c1-11(2)10-23-15(20)12-5-7-13(8-6-12)19-9-14-16(21)24-18(3,4)25-17(14)22/h5-9,11,14H,10H2,1-4H3/b19-9+
InChIKeySQROJGANTMHLRO-DJKKODMXSA-N
XLogP2.65
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate with MolForge

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Related Compounds

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-N-hydroxybenzeneamine oxide
CID 163150413
cesium 4-(2-methylpropoxycarbonyl)benzoate
CID 175246197
4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]methyl]benzoate
CID 6946883
2-methylpropyl 4-aminobenzoate
CID 23616374
pentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate
CID 57288329
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid
CID 6946889
decyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate
CID 57042355
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate
CID 101210960
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate?
The IUPAC name of 2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate (CID 57049362) is 2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate is CC(C)COC(=O)c1ccc(/N=C/C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate?
The InChIKey is SQROJGANTMHLRO-DJKKODMXSA-N. The full InChI is InChI=1S/C18H21NO6/c1-11(2)10-23-15(20)12-5-7-13(8-6-12)19-9-14-16(21)24-18(3,4)25-17(14)22/h5-9,11,14H,10H2,1-4H3/b19-9+.
What are the key properties of 2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate?
2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate has a molecular weight of 347.37 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate is sourced from PubChem (CID 57049362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).