4-O-[2-(2-chlorophenoxy)ethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

C22H26ClNO7 — CID 16531166

IUPAC4-O-[2-(2-chlorophenoxy)ethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCCOc1ccccc1Cl
InChIInChI=1S/C22H26ClNO7/c1-5-28-20(25)17-13(3)24-14(4)18(21(26)29-6-2)19(17)22(27)31-12-11-30-16-10-8-7-9-15(16)23/h7-10,19,24H,5-6,11-12H2,1-4H3
InChIKeyDDOHOFOECQICHX-UHFFFAOYSA-N
MW451.90 g/mol
LogP3.16
Rot. Bonds9

About 4-O-[2-(2-chlorophenoxy)ethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

4-O-[2-(2-chlorophenoxy)ethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 16531166) has the molecular formula C22H26ClNO7 and a molecular weight of 451.90 g/mol. Its IUPAC name is 4-O-[2-(2-chlorophenoxy)ethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-[2-(2-chlorophenoxy)ethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID16531166
Molecular FormulaC22H26ClNO7
Molecular Weight451.90 g/mol
Exact Mass451.14
IUPAC Name4-O-[2-(2-chlorophenoxy)ethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCCOc1ccccc1Cl
InChIInChI=1S/C22H26ClNO7/c1-5-28-20(25)17-13(3)24-14(4)18(21(26)29-6-2)19(17)22(27)31-12-11-30-16-10-8-7-9-15(16)23/h7-10,19,24H,5-6,11-12H2,1-4H3
InChIKeyDDOHOFOECQICHX-UHFFFAOYSA-N
XLogP3.16
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(2-chlorophenoxy)ethyl] oxalate
CID 68775442
3-O,5-O-diethyl 4-O-[2-(2-methoxyanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 23761858
2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate
CID 91731823
2-(2-chlorophenoxy)ethyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385771
ethyl (4R)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291601
2-ethoxyethyl (4R)-4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7105867
4-O-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 3877335
2-methoxyethyl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8015041
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 141441215
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
ethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2537811

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2-chlorophenoxy)ethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 4-O-[2-(2-chlorophenoxy)ethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (CID 16531166) is 4-O-[2-(2-chlorophenoxy)ethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 4-O-[2-(2-chlorophenoxy)ethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 4-O-[2-(2-chlorophenoxy)ethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCCOc1ccccc1Cl.
What is the InChIKey of 4-O-[2-(2-chlorophenoxy)ethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is DDOHOFOECQICHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO7/c1-5-28-20(25)17-13(3)24-14(4)18(21(26)29-6-2)19(17)22(27)31-12-11-30-16-10-8-7-9-15(16)23/h7-10,19,24H,5-6,11-12H2,1-4H3.
What are the key properties of 4-O-[2-(2-chlorophenoxy)ethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
4-O-[2-(2-chlorophenoxy)ethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 451.90 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2-chlorophenoxy)ethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 16531166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).