4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate

C21H25NO7 — CID 7587158

IUPAC4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCCOc1ccccc1COC(=O)[C@H]1C(C(=O)OC)=C(C)N=C(C)C1C(=O)OC
InChIInChI=1S/C21H25NO7/c1-6-28-15-10-8-7-9-14(15)11-29-21(25)18-16(19(23)26-4)12(2)22-13(3)17(18)20(24)27-5/h7-10,16,18H,6,11H2,1-5H3/t16?,18-/m1/s1
InChIKeyUYNDPGIWNCGRHZ-UHUGOGIASA-N
MW403.43 g/mol
LogP2.46
Rot. Bonds7

About 4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate

4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 7587158) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is 4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID7587158
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCCOc1ccccc1COC(=O)[C@H]1C(C(=O)OC)=C(C)N=C(C)C1C(=O)OC
InChIInChI=1S/C21H25NO7/c1-6-28-15-10-8-7-9-14(15)11-29-21(25)18-16(19(23)26-4)12(2)22-13(3)17(18)20(24)27-5/h7-10,16,18H,6,11H2,1-5H3/t16?,18-/m1/s1
InChIKeyUYNDPGIWNCGRHZ-UHUGOGIASA-N
XLogP2.46
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226093
4-O-[2-(4-methoxyphenoxy)ethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7586940
(4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate
CID 6936356
(2-ethoxyphenyl)methyl hydrogen carbonate;methyl 2-(2-methoxycarbonylphenoxy)carbonyloxybenzoate
CID 159767568
3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226083
(2-ethoxyphenyl)methyl phenyl carbonate
CID 69009806
(2-ethoxyphenyl)methyl 2-nitrocyclopropane-1-carboxylate
CID 55728583
5-O-ethyl 3-O-methyl 4-ethyl-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54497590
3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
CID 7331888
(2-ethoxyphenyl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755551
ethyl 4-methyl-2-oxo-6-(2-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91489236
(2-ethoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135787

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate (CID 7587158) is 4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate is CCOc1ccccc1COC(=O)[C@H]1C(C(=O)OC)=C(C)N=C(C)C1C(=O)OC.
What is the InChIKey of 4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is UYNDPGIWNCGRHZ-UHUGOGIASA-N. The full InChI is InChI=1S/C21H25NO7/c1-6-28-15-10-8-7-9-14(15)11-29-21(25)18-16(19(23)26-4)12(2)22-13(3)17(18)20(24)27-5/h7-10,16,18H,6,11H2,1-5H3/t16?,18-/m1/s1.
What are the key properties of 4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 403.43 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 7587158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).