methyl 6-(2-formyl-4,5-dimethylanilino)-2,3-dimethylbenzoate

C19H21NO3 — CID 54034844

IUPACmethyl 6-(2-formyl-4,5-dimethylanilino)-2,3-dimethylbenzoate
SMILESCOC(=O)c1c(Nc2cc(C)c(C)cc2C=O)ccc(C)c1C
InChIInChI=1S/C19H21NO3/c1-11-6-7-16(18(14(11)4)19(22)23-5)20-17-9-13(3)12(2)8-15(17)10-21/h6-10,20H,1-5H3
InChIKeyLIESWJDASKLVPN-UHFFFAOYSA-N
MW311.38 g/mol
LogP4.26
Rot. Bonds4

About methyl 6-(2-formyl-4,5-dimethylanilino)-2,3-dimethylbenzoate

methyl 6-(2-formyl-4,5-dimethylanilino)-2,3-dimethylbenzoate (PubChem CID 54034844) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 6-(2-formyl-4,5-dimethylanilino)-2,3-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 6-(2-formyl-4,5-dimethylanilino)-2,3-dimethylbenzoate
PubChem CID54034844
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namemethyl 6-(2-formyl-4,5-dimethylanilino)-2,3-dimethylbenzoate
SMILESCOC(=O)c1c(Nc2cc(C)c(C)cc2C=O)ccc(C)c1C
InChIInChI=1S/C19H21NO3/c1-11-6-7-16(18(14(11)4)19(22)23-5)20-17-9-13(3)12(2)8-15(17)10-21/h6-10,20H,1-5H3
InChIKeyLIESWJDASKLVPN-UHFFFAOYSA-N
XLogP4.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-formyl-4,5-dimethylanilino)-2,3-dimethylbenzoate?
The IUPAC name of methyl 6-(2-formyl-4,5-dimethylanilino)-2,3-dimethylbenzoate (CID 54034844) is methyl 6-(2-formyl-4,5-dimethylanilino)-2,3-dimethylbenzoate.
What is the SMILES notation for methyl 6-(2-formyl-4,5-dimethylanilino)-2,3-dimethylbenzoate?
The canonical SMILES for methyl 6-(2-formyl-4,5-dimethylanilino)-2,3-dimethylbenzoate is COC(=O)c1c(Nc2cc(C)c(C)cc2C=O)ccc(C)c1C.
What is the InChIKey of methyl 6-(2-formyl-4,5-dimethylanilino)-2,3-dimethylbenzoate?
The InChIKey is LIESWJDASKLVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-11-6-7-16(18(14(11)4)19(22)23-5)20-17-9-13(3)12(2)8-15(17)10-21/h6-10,20H,1-5H3.
What are the key properties of methyl 6-(2-formyl-4,5-dimethylanilino)-2,3-dimethylbenzoate?
methyl 6-(2-formyl-4,5-dimethylanilino)-2,3-dimethylbenzoate has a molecular weight of 311.38 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-formyl-4,5-dimethylanilino)-2,3-dimethylbenzoate is sourced from PubChem (CID 54034844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).