[(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone

C36H36N2O5 — CID 23891427

IUPAC[(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H36N2O5/c39-22-7-23-42-32-18-16-31(17-19-32)34-37-36(26-27-8-3-1-4-9-27,35(40)38-20-24-41-25-21-38)33(43-34)30-14-12-29(13-15-30)28-10-5-2-6-11-28/h1-6,8-19,33,39H,7,20-26H2/t33-,36-/m1/s1
InChIKeyMJQDAUUGUJORLY-YYFXGUOYSA-N
MW576.69 g/mol
LogP5.47
Rot. Bonds10

About [(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone

[(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone (PubChem CID 23891427) has the molecular formula C36H36N2O5 and a molecular weight of 576.69 g/mol. Its IUPAC name is [(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
PubChem CID23891427
Molecular FormulaC36H36N2O5
Molecular Weight576.69 g/mol
Exact Mass576.26
IUPAC Name[(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H36N2O5/c39-22-7-23-42-32-18-16-31(17-19-32)34-37-36(26-27-8-3-1-4-9-27,35(40)38-20-24-41-25-21-38)33(43-34)30-14-12-29(13-15-30)28-10-5-2-6-11-28/h1-6,8-19,33,39H,7,20-26H2/t33-,36-/m1/s1
InChIKeyMJQDAUUGUJORLY-YYFXGUOYSA-N
XLogP5.47
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 23919638
[(4S,5S)-5-(2-azidophenyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 23777083
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23834909
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide
CID 23891298
(4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23891424
[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 23778373
(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-morpholin-4-ylethyl)-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 24868511
[(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 23891419
[(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 23749286
(4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid
CID 23919434
(4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23778210
[(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 23778400

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone (CID 23891427) is [(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?
The InChIKey is MJQDAUUGUJORLY-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H36N2O5/c39-22-7-23-42-32-18-16-31(17-19-32)34-37-36(26-27-8-3-1-4-9-27,35(40)38-20-24-41-25-21-38)33(43-34)30-14-12-29(13-15-30)28-10-5-2-6-11-28/h1-6,8-19,33,39H,7,20-26H2/t33-,36-/m1/s1.
What are the key properties of [(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?
[(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone has a molecular weight of 576.69 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 23891427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).