[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4,6-bis(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxolan-2-yl]methyl benzoate

C44H30Cl2N2O8 — CID 73349479

IUPAC[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4,6-bis(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxolan-2-yl]methyl benzoate
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1=O
InChIInChI=1S/C44H30Cl2N2O8/c45-32-20-16-27(17-21-32)34-24-36(28-18-22-33(46)23-19-28)48(40(49)35(34)25-47)41-39(56-44(52)31-14-8-3-9-15-31)38(55-43(51)30-12-6-2-7-13-30)37(54-41)26-53-42(50)29-10-4-1-5-11-29/h1-24,37-39,41H,26H2/t37-,38-,39-,41-/m1/s1
InChIKeyXCSTYHBFOLAGAN-UMYSDCIHSA-N
MW785.64 g/mol
LogP8.57
Rot. Bonds10

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4,6-bis(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4,6-bis(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxolan-2-yl]methyl benzoate (PubChem CID 73349479) has the molecular formula C44H30Cl2N2O8 and a molecular weight of 785.64 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4,6-bis(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4,6-bis(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxolan-2-yl]methyl benzoate
PubChem CID73349479
Molecular FormulaC44H30Cl2N2O8
Molecular Weight785.64 g/mol
Exact Mass784.14
IUPAC Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4,6-bis(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxolan-2-yl]methyl benzoate
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1=O
InChIInChI=1S/C44H30Cl2N2O8/c45-32-20-16-27(17-21-32)34-24-36(28-18-22-33(46)23-19-28)48(40(49)35(34)25-47)41-39(56-44(52)31-14-8-3-9-15-31)38(55-43(51)30-12-6-2-7-13-30)37(54-41)26-53-42(50)29-10-4-1-5-11-29/h1-24,37-39,41H,26H2/t37-,38-,39-,41-/m1/s1
InChIKeyXCSTYHBFOLAGAN-UMYSDCIHSA-N
XLogP8.57
TPSA133.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.64
LogP ≤ 58.57
H-Bond Donors ≤ 50
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 [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4,6-bis(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4,6-bis(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxolan-2-yl]methyl benzoate (CID 73349479) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4,6-bis(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4,6-bis(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4,6-bis(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxolan-2-yl]methyl benzoate is N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4,6-bis(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxolan-2-yl]methyl benzoate?
The InChIKey is XCSTYHBFOLAGAN-UMYSDCIHSA-N. The full InChI is InChI=1S/C44H30Cl2N2O8/c45-32-20-16-27(17-21-32)34-24-36(28-18-22-33(46)23-19-28)48(40(49)35(34)25-47)41-39(56-44(52)31-14-8-3-9-15-31)38(55-43(51)30-12-6-2-7-13-30)37(54-41)26-53-42(50)29-10-4-1-5-11-29/h1-24,37-39,41H,26H2/t37-,38-,39-,41-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4,6-bis(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4,6-bis(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxolan-2-yl]methyl benzoate has a molecular weight of 785.64 g/mol, XLogP of 8.57, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4,6-bis(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 73349479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).