3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C18H18BrClN2O6 — CID 95242579

IUPAC3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(CBr)=C(C(=O)OCCCl)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18BrClN2O6/c1-10-14(17(23)27-2)15(11-4-3-5-12(8-11)22(25)26)16(13(9-19)21-10)18(24)28-7-6-20/h3-5,8,15,21H,6-7,9H2,1-2H3/t15-/m1/s1
InChIKeyNJQFKBFAFPOGAP-OAHLLOKOSA-N
MW473.71 g/mol
LogP3.16
Rot. Bonds7

About 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 95242579) has the molecular formula C18H18BrClN2O6 and a molecular weight of 473.71 g/mol. Its IUPAC name is 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID95242579
Molecular FormulaC18H18BrClN2O6
Molecular Weight473.71 g/mol
Exact Mass472.00
IUPAC Name3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(CBr)=C(C(=O)OCCCl)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18BrClN2O6/c1-10-14(17(23)27-2)15(11-4-3-5-12(8-11)22(25)26)16(13(9-19)21-10)18(24)28-7-6-20/h3-5,8,15,21H,6-7,9H2,1-2H3/t15-/m1/s1
InChIKeyNJQFKBFAFPOGAP-OAHLLOKOSA-N
XLogP3.16
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.71
LogP ≤ 53.16
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

5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10896675
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-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 163153275
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
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-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980432
5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70090342
3-O-methyl 5-O-propan-2-yl 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11728858
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 95242579) is 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(CBr)=C(C(=O)OCCCl)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NJQFKBFAFPOGAP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18BrClN2O6/c1-10-14(17(23)27-2)15(11-4-3-5-12(8-11)22(25)26)16(13(9-19)21-10)18(24)28-7-6-20/h3-5,8,15,21H,6-7,9H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 473.71 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 95242579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).