[(1R,2R)-1,2-diphenyl-2-(pyridine-4-carbonyloxy)ethyl] pyridine-4-carboxylate;hydrate

C26H22N2O5 — CID 139075420

IUPAC[(1R,2R)-1,2-diphenyl-2-(pyridine-4-carbonyloxy)ethyl] pyridine-4-carboxylate;hydrate
SMILESO.O=C(O[C@H](c1ccccc1)[C@H](OC(=O)c1ccncc1)c1ccccc1)c1ccncc1
InChIInChI=1S/C26H20N2O4.H2O/c29-25(21-11-15-27-16-12-21)31-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)32-26(30)22-13-17-28-18-14-22;/h1-18,23-24H;1H2/t23-,24-;/m1./s1
InChIKeyKIIPBRRPDNWBTF-BNUOYOMZSA-N
MW442.47 g/mol
LogP4.15
Rot. Bonds7

About [(1R,2R)-1,2-diphenyl-2-(pyridine-4-carbonyloxy)ethyl] pyridine-4-carboxylate;hydrate

[(1R,2R)-1,2-diphenyl-2-(pyridine-4-carbonyloxy)ethyl] pyridine-4-carboxylate;hydrate (PubChem CID 139075420) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is [(1R,2R)-1,2-diphenyl-2-(pyridine-4-carbonyloxy)ethyl] pyridine-4-carboxylate;hydrate.

Molecular Properties

Compound Name[(1R,2R)-1,2-diphenyl-2-(pyridine-4-carbonyloxy)ethyl] pyridine-4-carboxylate;hydrate
PubChem CID139075420
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name[(1R,2R)-1,2-diphenyl-2-(pyridine-4-carbonyloxy)ethyl] pyridine-4-carboxylate;hydrate
SMILESO.O=C(O[C@H](c1ccccc1)[C@H](OC(=O)c1ccncc1)c1ccccc1)c1ccncc1
InChIInChI=1S/C26H20N2O4.H2O/c29-25(21-11-15-27-16-12-21)31-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)32-26(30)22-13-17-28-18-14-22;/h1-18,23-24H;1H2/t23-,24-;/m1./s1
InChIKeyKIIPBRRPDNWBTF-BNUOYOMZSA-N
XLogP4.15
TPSA109.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1,2-diphenyl-2-(pyridine-4-carbonyloxy)ethyl] pyridine-4-carboxylate;hydrate?
The IUPAC name of [(1R,2R)-1,2-diphenyl-2-(pyridine-4-carbonyloxy)ethyl] pyridine-4-carboxylate;hydrate (CID 139075420) is [(1R,2R)-1,2-diphenyl-2-(pyridine-4-carbonyloxy)ethyl] pyridine-4-carboxylate;hydrate.
What is the SMILES notation for [(1R,2R)-1,2-diphenyl-2-(pyridine-4-carbonyloxy)ethyl] pyridine-4-carboxylate;hydrate?
The canonical SMILES for [(1R,2R)-1,2-diphenyl-2-(pyridine-4-carbonyloxy)ethyl] pyridine-4-carboxylate;hydrate is O.O=C(O[C@H](c1ccccc1)[C@H](OC(=O)c1ccncc1)c1ccccc1)c1ccncc1.
What is the InChIKey of [(1R,2R)-1,2-diphenyl-2-(pyridine-4-carbonyloxy)ethyl] pyridine-4-carboxylate;hydrate?
The InChIKey is KIIPBRRPDNWBTF-BNUOYOMZSA-N. The full InChI is InChI=1S/C26H20N2O4.H2O/c29-25(21-11-15-27-16-12-21)31-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)32-26(30)22-13-17-28-18-14-22;/h1-18,23-24H;1H2/t23-,24-;/m1./s1.
What are the key properties of [(1R,2R)-1,2-diphenyl-2-(pyridine-4-carbonyloxy)ethyl] pyridine-4-carboxylate;hydrate?
[(1R,2R)-1,2-diphenyl-2-(pyridine-4-carbonyloxy)ethyl] pyridine-4-carboxylate;hydrate has a molecular weight of 442.47 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1,2-diphenyl-2-(pyridine-4-carbonyloxy)ethyl] pyridine-4-carboxylate;hydrate is sourced from PubChem (CID 139075420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).