3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C45H64N2O7 — CID 91200871

IUPAC3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCCOCCOC(=O)C1C(C)=NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C45H64N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31-52-33-34-54-45(49)42-37(3)46-36(2)41(43(42)39-29-24-30-40(35-39)47(50)51)44(48)53-32-25-28-38-26-21-20-22-27-38/h20-22,24-30,35,42-43H,4-19,23,31-34H2,1-3H3
InChIKeyISYZMJFFGDRXGD-UHFFFAOYSA-N
MW745.01 g/mol
LogP11.51
Rot. Bonds28

About 3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 91200871) has the molecular formula C45H64N2O7 and a molecular weight of 745.01 g/mol. Its IUPAC name is 3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID91200871
Molecular FormulaC45H64N2O7
Molecular Weight745.01 g/mol
Exact Mass744.47
IUPAC Name3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCCOCCOC(=O)C1C(C)=NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C45H64N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31-52-33-34-54-45(49)42-37(3)46-36(2)41(43(42)39-29-24-30-40(35-39)47(50)51)44(48)53-32-25-28-38-26-21-20-22-27-38/h20-22,24-30,35,42-43H,4-19,23,31-34H2,1-3H3
InChIKeyISYZMJFFGDRXGD-UHFFFAOYSA-N
XLogP11.51
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.01
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
5-O-[2-(2-aminoethoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54324266
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70431999
3-O-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54080046
5-O-[3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54054062
5-O-[3-(4-hydroxyphenyl)propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54243081
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746
(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
3-phenylprop-2-enyl 5-carbonochloridoyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 154508484
3-O-ethyl 5-O-[12-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyloxy]dodecyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 139641282

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 91200871) is 3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCCCCCCCCCCCCCCCCCCOCCOC(=O)C1C(C)=NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ISYZMJFFGDRXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31-52-33-34-54-45(49)42-37(3)46-36(2)41(43(42)39-29-24-30-40(35-39)47(50)51)44(48)53-32-25-28-38-26-21-20-22-27-38/h20-22,24-30,35,42-43H,4-19,23,31-34H2,1-3H3.
What are the key properties of 3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 745.01 g/mol, XLogP of 11.51, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91200871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).