3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C26H27ClN2O6 — CID 19980432

IUPAC3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CCC(Cl)c2ccccc2)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H27ClN2O6/c1-4-35-26(31)24-21(14-13-20(27)17-9-6-5-7-10-17)28-16(2)22(25(30)34-3)23(24)18-11-8-12-19(15-18)29(32)33/h5-12,15,20,23,28H,4,13-14H2,1-3H3
InChIKeyIAQSRFJVVCZGTC-UHFFFAOYSA-N
MW498.96 g/mol
LogP5.31
Rot. Bonds9

About 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19980432) has the molecular formula C26H27ClN2O6 and a molecular weight of 498.96 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19980432
Molecular FormulaC26H27ClN2O6
Molecular Weight498.96 g/mol
Exact Mass498.16
IUPAC Name3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CCC(Cl)c2ccccc2)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H27ClN2O6/c1-4-35-26(31)24-21(14-13-20(27)17-9-6-5-7-10-17)28-16(2)22(25(30)34-3)23(24)18-11-8-12-19(15-18)29(32)33/h5-12,15,20,23,28H,4,13-14H2,1-3H3
InChIKeyIAQSRFJVVCZGTC-UHFFFAOYSA-N
XLogP5.31
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.96
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 19980516
3-O-ethyl 5-O-methyl 2-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980443
5-O-ethyl 3-O-methyl 2-methyl-6-[3-(4-nitrobenzoyl)oxy-3-phenylpropyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980525
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14176474
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(sulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19823388
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
3-O-ethyl 5-O-methyl 2-(3-hydroxy-3-phenylprop-2-enyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70384953
3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 95242579
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
3-O-ethyl 5-O-methyl 2-(3-bromo-3-phenylpropyl)-4-(3-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980440

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 19980432) is 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CCC(Cl)c2ccccc2)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is IAQSRFJVVCZGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O6/c1-4-35-26(31)24-21(14-13-20(27)17-9-6-5-7-10-17)28-16(2)22(25(30)34-3)23(24)18-11-8-12-19(15-18)29(32)33/h5-12,15,20,23,28H,4,13-14H2,1-3H3.
What are the key properties of 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 498.96 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19980432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).