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JCLJZOQVXKOUSW-UHFFFAOYSA-N

C18H21NO4 — CID 12640525

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACdimethyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C
InChIInChI=1S/C18H21NO4/c1-10-8-6-7-9-13(10)16-14(17(20)22-4)11(2)19-12(3)15(16)18(21)23-5/h6-9,16,19H,1-5H3
InChIKeyJCLJZOQVXKOUSW-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.58
Rot. Bonds3

About JCLJZOQVXKOUSW-UHFFFAOYSA-N

JCLJZOQVXKOUSW-UHFFFAOYSA-N (PubChem CID 12640525) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound NameJCLJZOQVXKOUSW-UHFFFAOYSA-N
PubChem CID12640525
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namedimethyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C
InChIInChI=1S/C18H21NO4/c1-10-8-6-7-9-13(10)16-14(17(20)22-4)11(2)19-12(3)15(16)18(21)23-5/h6-9,16,19H,1-5H3
InChIKeyJCLJZOQVXKOUSW-UHFFFAOYSA-N
XLogP2.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of JCLJZOQVXKOUSW-UHFFFAOYSA-N?
The IUPAC name of JCLJZOQVXKOUSW-UHFFFAOYSA-N (CID 12640525) is dimethyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for JCLJZOQVXKOUSW-UHFFFAOYSA-N?
The canonical SMILES for JCLJZOQVXKOUSW-UHFFFAOYSA-N is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C.
What is the InChIKey of JCLJZOQVXKOUSW-UHFFFAOYSA-N?
The InChIKey is JCLJZOQVXKOUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-10-8-6-7-9-13(10)16-14(17(20)22-4)11(2)19-12(3)15(16)18(21)23-5/h6-9,16,19H,1-5H3.
What are the key properties of JCLJZOQVXKOUSW-UHFFFAOYSA-N?
JCLJZOQVXKOUSW-UHFFFAOYSA-N has a molecular weight of 315.37 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for JCLJZOQVXKOUSW-UHFFFAOYSA-N is sourced from PubChem (CID 12640525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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