methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-(formyloxymethyl)-6-methylphenyl]-3-methylbenzoate

C22H28N2O4 — CID 159589662

IUPACmethyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-(formyloxymethyl)-6-methylphenyl]-3-methylbenzoate
SMILESCOC(=O)c1cc(N(C)C)cc(C)c1-c1c(C)cc(N(C)C)cc1COC=O
InChIInChI=1S/C22H28N2O4/c1-14-8-17(23(3)4)10-16(12-28-13-25)20(14)21-15(2)9-18(24(5)6)11-19(21)22(26)27-7/h8-11,13H,12H2,1-7H3
InChIKeyRUTNUXNJAPODKR-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.56
Rot. Bonds7

About methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-(formyloxymethyl)-6-methylphenyl]-3-methylbenzoate

methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-(formyloxymethyl)-6-methylphenyl]-3-methylbenzoate (PubChem CID 159589662) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-(formyloxymethyl)-6-methylphenyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-(formyloxymethyl)-6-methylphenyl]-3-methylbenzoate
PubChem CID159589662
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-(formyloxymethyl)-6-methylphenyl]-3-methylbenzoate
SMILESCOC(=O)c1cc(N(C)C)cc(C)c1-c1c(C)cc(N(C)C)cc1COC=O
InChIInChI=1S/C22H28N2O4/c1-14-8-17(23(3)4)10-16(12-28-13-25)20(14)21-15(2)9-18(24(5)6)11-19(21)22(26)27-7/h8-11,13H,12H2,1-7H3
InChIKeyRUTNUXNJAPODKR-UHFFFAOYSA-N
XLogP3.56
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-(formyloxymethyl)-6-methylphenyl]-3-methylbenzoate with MolForge

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Related Compounds

methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-methyl-6-(2-oxoethenyl)phenyl]-3-methylbenzoate;hydrate
CID 90712188
methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate
CID 11850314
methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 171792318
methyl 4-(dimethylamino)-2,6-difluorobenzoate
CID 66909134
methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate
CID 117338392
3-[4-(dimethylamino)-2,6-dimethylanilino]-2-methyl-3-oxopropanoic acid
CID 122066019
methyl 2-methyl-4-(2-oxo-2-phenylmethoxyethyl)benzoate
CID 175494414
methyl 3-bromo-5-(dimethylamino)benzoate
CID 130652626
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate
CID 117340588
methyl 2-cyano-4-(dimethylamino)benzoate
CID 66909106
methyl 4-hydroxy-2-prop-2-enylbenzoate
CID 175570133

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-(formyloxymethyl)-6-methylphenyl]-3-methylbenzoate?
The IUPAC name of methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-(formyloxymethyl)-6-methylphenyl]-3-methylbenzoate (CID 159589662) is methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-(formyloxymethyl)-6-methylphenyl]-3-methylbenzoate.
What is the SMILES notation for methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-(formyloxymethyl)-6-methylphenyl]-3-methylbenzoate?
The canonical SMILES for methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-(formyloxymethyl)-6-methylphenyl]-3-methylbenzoate is COC(=O)c1cc(N(C)C)cc(C)c1-c1c(C)cc(N(C)C)cc1COC=O.
What is the InChIKey of methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-(formyloxymethyl)-6-methylphenyl]-3-methylbenzoate?
The InChIKey is RUTNUXNJAPODKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-14-8-17(23(3)4)10-16(12-28-13-25)20(14)21-15(2)9-18(24(5)6)11-19(21)22(26)27-7/h8-11,13H,12H2,1-7H3.
What are the key properties of methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-(formyloxymethyl)-6-methylphenyl]-3-methylbenzoate?
methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-(formyloxymethyl)-6-methylphenyl]-3-methylbenzoate has a molecular weight of 384.48 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-(formyloxymethyl)-6-methylphenyl]-3-methylbenzoate is sourced from PubChem (CID 159589662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).