dimethyl 4-[3-[[(E)-3-hydroxy-2-(2-methoxyethoxycarbonyl)but-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C25H30N2O8 — CID 135541245

IUPACdimethyl 4-[3-[[(E)-3-hydroxy-2-(2-methoxyethoxycarbonyl)but-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C(/C=N/c1cccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)c1)=C(\C)O
InChIInChI=1S/C25H30N2O8/c1-14-20(24(30)33-5)22(21(15(2)27-14)25(31)34-6)17-8-7-9-18(12-17)26-13-19(16(3)28)23(29)35-11-10-32-4/h7-9,12-13,22,27-28H,10-11H2,1-6H3/b19-16+,26-13+
InChIKeyYATMXFOZHRQWQO-PCFQKQQSSA-N
MW486.52 g/mol
LogP2.99
Rot. Bonds9

About dimethyl 4-[3-[[(E)-3-hydroxy-2-(2-methoxyethoxycarbonyl)but-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[3-[[(E)-3-hydroxy-2-(2-methoxyethoxycarbonyl)but-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 135541245) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is dimethyl 4-[3-[[(E)-3-hydroxy-2-(2-methoxyethoxycarbonyl)but-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[3-[[(E)-3-hydroxy-2-(2-methoxyethoxycarbonyl)but-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID135541245
Molecular FormulaC25H30N2O8
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Namedimethyl 4-[3-[[(E)-3-hydroxy-2-(2-methoxyethoxycarbonyl)but-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C(/C=N/c1cccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)c1)=C(\C)O
InChIInChI=1S/C25H30N2O8/c1-14-20(24(30)33-5)22(21(15(2)27-14)25(31)34-6)17-8-7-9-18(12-17)26-13-19(16(3)28)23(29)35-11-10-32-4/h7-9,12-13,22,27-28H,10-11H2,1-6H3/b19-16+,26-13+
InChIKeyYATMXFOZHRQWQO-PCFQKQQSSA-N
XLogP2.99
TPSA132.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 4-[3-[[(E)-3-hydroxy-2-(2-methoxyethoxycarbonyl)but-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 4-[3-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 135415148
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
dimethyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11645365
5-O-ethyl 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15270288
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634
4-(3-fluorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 11722627
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
[3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
CID 56839786
dimethyl 2,6-dimethyl-4-(3-trimethylsilylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 15040763
5-O-(2-methoxyethyl) 3-O-methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364276
3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10520258

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3-[[(E)-3-hydroxy-2-(2-methoxyethoxycarbonyl)but-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[3-[[(E)-3-hydroxy-2-(2-methoxyethoxycarbonyl)but-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 135541245) is dimethyl 4-[3-[[(E)-3-hydroxy-2-(2-methoxyethoxycarbonyl)but-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[3-[[(E)-3-hydroxy-2-(2-methoxyethoxycarbonyl)but-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[3-[[(E)-3-hydroxy-2-(2-methoxyethoxycarbonyl)but-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COCCOC(=O)C(/C=N/c1cccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)c1)=C(\C)O.
What is the InChIKey of dimethyl 4-[3-[[(E)-3-hydroxy-2-(2-methoxyethoxycarbonyl)but-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YATMXFOZHRQWQO-PCFQKQQSSA-N. The full InChI is InChI=1S/C25H30N2O8/c1-14-20(24(30)33-5)22(21(15(2)27-14)25(31)34-6)17-8-7-9-18(12-17)26-13-19(16(3)28)23(29)35-11-10-32-4/h7-9,12-13,22,27-28H,10-11H2,1-6H3/b19-16+,26-13+.
What are the key properties of dimethyl 4-[3-[[(E)-3-hydroxy-2-(2-methoxyethoxycarbonyl)but-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[3-[[(E)-3-hydroxy-2-(2-methoxyethoxycarbonyl)but-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 486.52 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[3-[[(E)-3-hydroxy-2-(2-methoxyethoxycarbonyl)but-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 135541245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).