methyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate

C27H27NO3 — CID 130327798

IUPACmethyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(C(C)C)cc2)N=C(c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C27H27NO3/c1-19(2)21-16-14-20(15-17-21)18-27(26(29)30-3)24(22-10-6-4-7-11-22)31-25(28-27)23-12-8-5-9-13-23/h4-17,19,24H,18H2,1-3H3/t24-,27-/m0/s1
InChIKeyDIQYNNXKIUQXRF-IGKIAQTJSA-N
MW413.52 g/mol
LogP5.48
Rot. Bonds6

About methyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate

methyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate (PubChem CID 130327798) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is methyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate
PubChem CID130327798
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Namemethyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(C(C)C)cc2)N=C(c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C27H27NO3/c1-19(2)21-16-14-20(15-17-21)18-27(26(29)30-3)24(22-10-6-4-7-11-22)31-25(28-27)23-12-8-5-9-13-23/h4-17,19,24H,18H2,1-3H3/t24-,27-/m0/s1
InChIKeyDIQYNNXKIUQXRF-IGKIAQTJSA-N
XLogP5.48
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate with MolForge

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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)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate
CID 130360929
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
methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
CID 11832702
(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
(4R,5R)-4-benzyl-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23806139
(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
(4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23947820

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate (CID 130327798) is methyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate is COC(=O)[C@@]1(Cc2ccc(C(C)C)cc2)N=C(c2ccccc2)O[C@H]1c1ccccc1.
What is the InChIKey of methyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate?
The InChIKey is DIQYNNXKIUQXRF-IGKIAQTJSA-N. The full InChI is InChI=1S/C27H27NO3/c1-19(2)21-16-14-20(15-17-21)18-27(26(29)30-3)24(22-10-6-4-7-11-22)31-25(28-27)23-12-8-5-9-13-23/h4-17,19,24H,18H2,1-3H3/t24-,27-/m0/s1.
What are the key properties of methyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate?
methyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 130327798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).