dimethyl 4-[4-(furan-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C22H21NO7 — CID 2873602

IUPACdimethyl 4-[4-(furan-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C22H21NO7/c1-12-17(21(25)27-3)19(18(13(2)23-12)22(26)28-4)14-7-9-15(10-8-14)30-20(24)16-6-5-11-29-16/h5-11,19,23H,1-4H3
InChIKeyIYUGEKRNFIVYOG-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.08
Rot. Bonds5

About dimethyl 4-[4-(furan-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[4-(furan-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 2873602) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is dimethyl 4-[4-(furan-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[4-(furan-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID2873602
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Namedimethyl 4-[4-(furan-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C22H21NO7/c1-12-17(21(25)27-3)19(18(13(2)23-12)22(26)28-4)14-7-9-15(10-8-14)30-20(24)16-6-5-11-29-16/h5-11,19,23H,1-4H3
InChIKeyIYUGEKRNFIVYOG-UHFFFAOYSA-N
XLogP3.08
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,5-Diethyl 4-(2-furanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
CID 211446
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(p-methoxyphenyl)-2,6-dimethyl-, diethyl ester
CID 97201
3,5-Dimethyl 4-(2-furanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
CID 206197
Diallyl 4-(2-furyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 2891717
4-Acetylphenyl furan-2-carboxylate
CID 746500
Diethyl 2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 680018
Dipropan-2-yl 2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 979325
2-(Tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl furan-2-carboxylate
CID 3154015
Ethyl 5-[(4-isopropylphenoxy)methyl]-2-furoate
CID 892210
4-[3-Methoxy-4-(3-methyl-benzofuran-2-carbonyloxy)-phenyl]-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dica rboxylic acid dimethyl ester
CID 1521795
7-(3,4-Dimethoxy-phenyl)-2-methyl-4-(5-methyl-furan-2-yl)-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid ethyl ester
CID 647127
Diethyl 4-(4-ethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1547865

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[4-(furan-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[4-(furan-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 2873602) is dimethyl 4-[4-(furan-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[4-(furan-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[4-(furan-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)c2ccco2)cc1.
What is the InChIKey of dimethyl 4-[4-(furan-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is IYUGEKRNFIVYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c1-12-17(21(25)27-3)19(18(13(2)23-12)22(26)28-4)14-7-9-15(10-8-14)30-20(24)16-6-5-11-29-16/h5-11,19,23H,1-4H3.
What are the key properties of dimethyl 4-[4-(furan-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[4-(furan-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 411.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[4-(furan-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 2873602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).