methyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate

C26H25NO3 — CID 130360929

IUPACmethyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCCc1ccc(C2=N[C@](Cc3ccccc3)(C(=O)OC)[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C26H25NO3/c1-3-19-14-16-22(17-15-19)24-27-26(25(28)29-2,18-20-10-6-4-7-11-20)23(30-24)21-12-8-5-9-13-21/h4-17,23H,3,18H2,1-2H3/t23-,26-/m0/s1
InChIKeyWSYGEAOYLNJUBK-OZXSUGGESA-N
MW399.49 g/mol
LogP4.92
Rot. Bonds6

About methyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate

methyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate (PubChem CID 130360929) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate
PubChem CID130360929
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Namemethyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCCc1ccc(C2=N[C@](Cc3ccccc3)(C(=O)OC)[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C26H25NO3/c1-3-19-14-16-22(17-15-19)24-27-26(25(28)29-2,18-20-10-6-4-7-11-20)23(30-24)21-12-8-5-9-13-21/h4-17,23H,3,18H2,1-2H3/t23-,26-/m0/s1
InChIKeyWSYGEAOYLNJUBK-OZXSUGGESA-N
XLogP4.92
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (4R,5S)-4-benzyl-2,5-diphenyl-5H-1,3-oxazole-4-carboxylate
CID 10761738
methyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate
CID 130327798
methyl 4-ethyl-2,5-diphenyl-5H-1,3-oxazole-4-carboxylate
CID 571094
methyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 130327741
methyl (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxylate
CID 23920263
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N',5-diphenyl-5H-1,3-oxazole-4-carbohydrazide
CID 23806957
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23834909
[2-[[(4R,5R)-2-(4-butoxyphenyl)-4-methoxycarbonyl-5-phenyl-5H-1,3-oxazol-4-yl]methyl]phenyl]methylimino-iminoazanium
CID 160578981
(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-methyl-5H-1,3-oxazole-4-carboxamide
CID 23920271
(4S,5S)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23975980
(4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23806492
(4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23891424

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate (CID 130360929) is methyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate is CCc1ccc(C2=N[C@](Cc3ccccc3)(C(=O)OC)[C@H](c3ccccc3)O2)cc1.
What is the InChIKey of methyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is WSYGEAOYLNJUBK-OZXSUGGESA-N. The full InChI is InChI=1S/C26H25NO3/c1-3-19-14-16-22(17-15-19)24-27-26(25(28)29-2,18-20-10-6-4-7-11-20)23(30-24)21-12-8-5-9-13-21/h4-17,23H,3,18H2,1-2H3/t23-,26-/m0/s1.
What are the key properties of methyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate?
methyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 130360929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).