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

C23H30ClNO4 — CID 74693773

IUPACditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=NC(C)=C(C(=O)OC(C)(C)C)C(c2ccccc2Cl)C1C(=O)OC(C)(C)C
InChIInChI=1S/C23H30ClNO4/c1-13-17(20(26)28-22(3,4)5)19(15-11-9-10-12-16(15)24)18(14(2)25-13)21(27)29-23(6,7)8/h9-12,17,19H,1-8H3
InChIKeyANJUMUCEIVWLPK-UHFFFAOYSA-N
MW419.95 g/mol
LogP5.47
Rot. Bonds3

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

ditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 74693773) has the molecular formula C23H30ClNO4 and a molecular weight of 419.95 g/mol. Its IUPAC name is ditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID74693773
Molecular FormulaC23H30ClNO4
Molecular Weight419.95 g/mol
Exact Mass419.19
IUPAC Nameditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=NC(C)=C(C(=O)OC(C)(C)C)C(c2ccccc2Cl)C1C(=O)OC(C)(C)C
InChIInChI=1S/C23H30ClNO4/c1-13-17(20(26)28-22(3,4)5)19(15-11-9-10-12-16(15)24)18(14(2)25-13)21(27)29-23(6,7)8/h9-12,17,19H,1-8H3
InChIKeyANJUMUCEIVWLPK-UHFFFAOYSA-N
XLogP5.47
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.95
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of ditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 74693773) is ditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for ditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is CC1=NC(C)=C(C(=O)OC(C)(C)C)C(c2ccccc2Cl)C1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ANJUMUCEIVWLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO4/c1-13-17(20(26)28-22(3,4)5)19(15-11-9-10-12-16(15)24)18(14(2)25-13)21(27)29-23(6,7)8/h9-12,17,19H,1-8H3.
What are the key properties of ditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
ditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 419.95 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 74693773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).