bis(2-methylpropyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C25H35NO6 — CID 139083053

IUPACbis(2-methylpropyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOc1cc(C2C(C(=O)OCC(C)C)=C(C)NC(C)=C2C(=O)OCC(C)C)ccc1O
InChIInChI=1S/C25H35NO6/c1-8-30-20-11-18(9-10-19(20)27)23-21(24(28)31-12-14(2)3)16(6)26-17(7)22(23)25(29)32-13-15(4)5/h9-11,14-15,23,26-27H,8,12-13H2,1-7H3
InChIKeyMXJGYABLSYFPLY-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.42
Rot. Bonds9

About bis(2-methylpropyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

bis(2-methylpropyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 139083053) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is bis(2-methylpropyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID139083053
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Namebis(2-methylpropyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOc1cc(C2C(C(=O)OCC(C)C)=C(C)NC(C)=C2C(=O)OCC(C)C)ccc1O
InChIInChI=1S/C25H35NO6/c1-8-30-20-11-18(9-10-19(20)27)23-21(24(28)31-12-14(2)3)16(6)26-17(7)22(23)25(29)32-13-15(4)5/h9-11,14-15,23,26-27H,8,12-13H2,1-7H3
InChIKeyMXJGYABLSYFPLY-UHFFFAOYSA-N
XLogP4.42
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylpropyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113390
2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2919776
dimethyl 4-(3-ethoxy-4-methylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3575231
2-methylpropyl 4-(3-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844173
propyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131461
2-methylpropyl (4S)-4-(3-ethoxy-4-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35576116
prop-2-enyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4106977
2-methylpropyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846286
propyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848500
3,3-dimethylbutan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855290
2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27308247
2,2,2-trifluoroethyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1042375

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 139083053) is bis(2-methylpropyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOc1cc(C2C(C(=O)OCC(C)C)=C(C)NC(C)=C2C(=O)OCC(C)C)ccc1O.
What is the InChIKey of bis(2-methylpropyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is MXJGYABLSYFPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO6/c1-8-30-20-11-18(9-10-19(20)27)23-21(24(28)31-12-14(2)3)16(6)26-17(7)22(23)25(29)32-13-15(4)5/h9-11,14-15,23,26-27H,8,12-13H2,1-7H3.
What are the key properties of bis(2-methylpropyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(2-methylpropyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 445.56 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 139083053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).