tetramethyl (2S,3R)-4-(4-bromophenyl)-2-hydroxy-1-(4-methylphenyl)-3,4-dihydropyridine-2,3,5,6-tetracarboxylate

C26H26BrNO9 — CID 53473279

IUPACtetramethyl (2S,3R)-4-(4-bromophenyl)-2-hydroxy-1-(4-methylphenyl)-3,4-dihydropyridine-2,3,5,6-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2)[C@@](O)(C(=O)OC)[C@H](C(=O)OC)C1c1ccc(Br)cc1
InChIInChI=1S/C26H26BrNO9/c1-14-6-12-17(13-7-14)28-21(24(31)36-4)19(22(29)34-2)18(15-8-10-16(27)11-9-15)20(23(30)35-3)26(28,33)25(32)37-5/h6-13,18,20,33H,1-5H3/t18?,20-,26-/m0/s1
InChIKeyATZYWQWGMKDNSI-VVDKEVMLSA-N
MW576.40 g/mol
LogP2.61
Rot. Bonds6

About tetramethyl (2S,3R)-4-(4-bromophenyl)-2-hydroxy-1-(4-methylphenyl)-3,4-dihydropyridine-2,3,5,6-tetracarboxylate

tetramethyl (2S,3R)-4-(4-bromophenyl)-2-hydroxy-1-(4-methylphenyl)-3,4-dihydropyridine-2,3,5,6-tetracarboxylate (PubChem CID 53473279) has the molecular formula C26H26BrNO9 and a molecular weight of 576.40 g/mol. Its IUPAC name is tetramethyl (2S,3R)-4-(4-bromophenyl)-2-hydroxy-1-(4-methylphenyl)-3,4-dihydropyridine-2,3,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (2S,3R)-4-(4-bromophenyl)-2-hydroxy-1-(4-methylphenyl)-3,4-dihydropyridine-2,3,5,6-tetracarboxylate
PubChem CID53473279
Molecular FormulaC26H26BrNO9
Molecular Weight576.40 g/mol
Exact Mass575.08
IUPAC Nametetramethyl (2S,3R)-4-(4-bromophenyl)-2-hydroxy-1-(4-methylphenyl)-3,4-dihydropyridine-2,3,5,6-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2)[C@@](O)(C(=O)OC)[C@H](C(=O)OC)C1c1ccc(Br)cc1
InChIInChI=1S/C26H26BrNO9/c1-14-6-12-17(13-7-14)28-21(24(31)36-4)19(22(29)34-2)18(15-8-10-16(27)11-9-15)20(23(30)35-3)26(28,33)25(32)37-5/h6-13,18,20,33H,1-5H3/t18?,20-,26-/m0/s1
InChIKeyATZYWQWGMKDNSI-VVDKEVMLSA-N
XLogP2.61
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (2S,3R)-4-(4-bromophenyl)-2-hydroxy-1-(4-methylphenyl)-3,4-dihydropyridine-2,3,5,6-tetracarboxylate?
The IUPAC name of tetramethyl (2S,3R)-4-(4-bromophenyl)-2-hydroxy-1-(4-methylphenyl)-3,4-dihydropyridine-2,3,5,6-tetracarboxylate (CID 53473279) is tetramethyl (2S,3R)-4-(4-bromophenyl)-2-hydroxy-1-(4-methylphenyl)-3,4-dihydropyridine-2,3,5,6-tetracarboxylate.
What is the SMILES notation for tetramethyl (2S,3R)-4-(4-bromophenyl)-2-hydroxy-1-(4-methylphenyl)-3,4-dihydropyridine-2,3,5,6-tetracarboxylate?
The canonical SMILES for tetramethyl (2S,3R)-4-(4-bromophenyl)-2-hydroxy-1-(4-methylphenyl)-3,4-dihydropyridine-2,3,5,6-tetracarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2)[C@@](O)(C(=O)OC)[C@H](C(=O)OC)C1c1ccc(Br)cc1.
What is the InChIKey of tetramethyl (2S,3R)-4-(4-bromophenyl)-2-hydroxy-1-(4-methylphenyl)-3,4-dihydropyridine-2,3,5,6-tetracarboxylate?
The InChIKey is ATZYWQWGMKDNSI-VVDKEVMLSA-N. The full InChI is InChI=1S/C26H26BrNO9/c1-14-6-12-17(13-7-14)28-21(24(31)36-4)19(22(29)34-2)18(15-8-10-16(27)11-9-15)20(23(30)35-3)26(28,33)25(32)37-5/h6-13,18,20,33H,1-5H3/t18?,20-,26-/m0/s1.
What are the key properties of tetramethyl (2S,3R)-4-(4-bromophenyl)-2-hydroxy-1-(4-methylphenyl)-3,4-dihydropyridine-2,3,5,6-tetracarboxylate?
tetramethyl (2S,3R)-4-(4-bromophenyl)-2-hydroxy-1-(4-methylphenyl)-3,4-dihydropyridine-2,3,5,6-tetracarboxylate has a molecular weight of 576.40 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (2S,3R)-4-(4-bromophenyl)-2-hydroxy-1-(4-methylphenyl)-3,4-dihydropyridine-2,3,5,6-tetracarboxylate is sourced from PubChem (CID 53473279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).