ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C24H33NO4 — CID 143259739

IUPACditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccccc2C)C(C(=O)OC(C)(C)C)=C(C)N1
InChIInChI=1S/C24H33NO4/c1-14-12-10-11-13-17(14)20-18(21(26)28-23(4,5)6)15(2)25-16(3)19(20)22(27)29-24(7,8)9/h10-13,20,25H,1-9H3
InChIKeyDAYUKAFIARLDGB-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.91
Rot. Bonds3

About ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 143259739) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID143259739
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Nameditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccccc2C)C(C(=O)OC(C)(C)C)=C(C)N1
InChIInChI=1S/C24H33NO4/c1-14-12-10-11-13-17(14)20-18(21(26)28-23(4,5)6)15(2)25-16(3)19(20)22(27)29-24(7,8)9/h10-13,20,25H,1-9H3
InChIKeyDAYUKAFIARLDGB-UHFFFAOYSA-N
XLogP4.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 143259739) is ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccccc2C)C(C(=O)OC(C)(C)C)=C(C)N1.
What is the InChIKey of ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DAYUKAFIARLDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-14-12-10-11-13-17(14)20-18(21(26)28-23(4,5)6)15(2)25-16(3)19(20)22(27)29-24(7,8)9/h10-13,20,25H,1-9H3.
What are the key properties of ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 399.53 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 143259739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).