[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone

C33H36N2O4 — CID 23778373

IUPAC[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
SMILESC=CC[C@@]1(C(=O)N2CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H36N2O4/c1-2-20-33(32(37)35-21-7-4-8-22-35)30(27-14-12-26(13-15-27)25-10-5-3-6-11-25)39-31(34-33)28-16-18-29(19-17-28)38-24-9-23-36/h2-3,5-6,10-19,30,36H,1,4,7-9,20-24H2/t30-,33-/m1/s1
InChIKeyWSIMJFRIKFNGFV-LXANVCGNSA-N
MW524.66 g/mol
LogP5.96
Rot. Bonds10

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

[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 23778373) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is [(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
PubChem CID23778373
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC Name[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
SMILESC=CC[C@@]1(C(=O)N2CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H36N2O4/c1-2-20-33(32(37)35-21-7-4-8-22-35)30(27-14-12-26(13-15-27)25-10-5-3-6-11-25)39-31(34-33)28-16-18-29(19-17-28)38-24-9-23-36/h2-3,5-6,10-19,30,36H,1,4,7-9,20-24H2/t30-,33-/m1/s1
InChIKeyWSIMJFRIKFNGFV-LXANVCGNSA-N
XLogP5.96
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 23975327
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 24868521
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23835401
[(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
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23835864
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23749307
(4R,5R)-N-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23892145
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23806412
[(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 23891427
tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23863215
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide
CID 23891298

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(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) is [(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone is C=CC[C@@]1(C(=O)N2CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is WSIMJFRIKFNGFV-LXANVCGNSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-2-20-33(32(37)35-21-7-4-8-22-35)30(27-14-12-26(13-15-27)25-10-5-3-6-11-25)39-31(34-33)28-16-18-29(19-17-28)38-24-9-23-36/h2-3,5-6,10-19,30,36H,1,4,7-9,20-24H2/t30-,33-/m1/s1.
What are the key properties of [(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 524.66 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 23778373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).