methyl (2S)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]-2-(4-phenylphenoxy)propanoate

C36H32N2O5 — CID 54768465

IUPACmethyl (2S)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]-2-(4-phenylphenoxy)propanoate
SMILESCOC(=O)[C@H](Cc1ccc2oc(CCCc3nc(-c4ccccc4)oc3C)nc2c1)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H32N2O5/c1-24-30(38-35(41-24)28-12-7-4-8-13-28)14-9-15-34-37-31-22-25(16-21-32(31)43-34)23-33(36(39)40-2)42-29-19-17-27(18-20-29)26-10-5-3-6-11-26/h3-8,10-13,16-22,33H,9,14-15,23H2,1-2H3/t33-/m0/s1
InChIKeyMKEZPIDOTHYCGR-XIFFEERXSA-N
MW572.66 g/mol
LogP7.80
Rot. Bonds11

About methyl (2S)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]-2-(4-phenylphenoxy)propanoate

methyl (2S)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]-2-(4-phenylphenoxy)propanoate (PubChem CID 54768465) has the molecular formula C36H32N2O5 and a molecular weight of 572.66 g/mol. Its IUPAC name is methyl (2S)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]-2-(4-phenylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]-2-(4-phenylphenoxy)propanoate
PubChem CID54768465
Molecular FormulaC36H32N2O5
Molecular Weight572.66 g/mol
Exact Mass572.23
IUPAC Namemethyl (2S)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]-2-(4-phenylphenoxy)propanoate
SMILESCOC(=O)[C@H](Cc1ccc2oc(CCCc3nc(-c4ccccc4)oc3C)nc2c1)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H32N2O5/c1-24-30(38-35(41-24)28-12-7-4-8-13-28)14-9-15-34-37-31-22-25(16-21-32(31)43-34)23-33(36(39)40-2)42-29-19-17-27(18-20-29)26-10-5-3-6-11-26/h3-8,10-13,16-22,33H,9,14-15,23H2,1-2H3/t33-/m0/s1
InChIKeyMKEZPIDOTHYCGR-XIFFEERXSA-N
XLogP7.80
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(4-tert-butylphenoxy)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]propanoic acid
CID 54768639
methyl (2S)-2-amino-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 10714801
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 6918417
methyl 2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 59948196
methyl (2S)-3-[3-methoxy-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoate
CID 59096853
methyl (2S)-2-[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]naphthalen-2-yl]propanoate
CID 46837096
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 74368608
3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
CID 10862268
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70227408
3-ethoxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoic acid
CID 10788402
ethyl (2S)-2-(ethylamino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;hydrochloride
CID 139706678
2-(3-hydroxypropoxy)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoic acid
CID 10836630

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]-2-(4-phenylphenoxy)propanoate?
The IUPAC name of methyl (2S)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]-2-(4-phenylphenoxy)propanoate (CID 54768465) is methyl (2S)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]-2-(4-phenylphenoxy)propanoate.
What is the SMILES notation for methyl (2S)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]-2-(4-phenylphenoxy)propanoate?
The canonical SMILES for methyl (2S)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]-2-(4-phenylphenoxy)propanoate is COC(=O)[C@H](Cc1ccc2oc(CCCc3nc(-c4ccccc4)oc3C)nc2c1)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl (2S)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]-2-(4-phenylphenoxy)propanoate?
The InChIKey is MKEZPIDOTHYCGR-XIFFEERXSA-N. The full InChI is InChI=1S/C36H32N2O5/c1-24-30(38-35(41-24)28-12-7-4-8-13-28)14-9-15-34-37-31-22-25(16-21-32(31)43-34)23-33(36(39)40-2)42-29-19-17-27(18-20-29)26-10-5-3-6-11-26/h3-8,10-13,16-22,33H,9,14-15,23H2,1-2H3/t33-/m0/s1.
What are the key properties of methyl (2S)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]-2-(4-phenylphenoxy)propanoate?
methyl (2S)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]-2-(4-phenylphenoxy)propanoate has a molecular weight of 572.66 g/mol, XLogP of 7.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]-2-(4-phenylphenoxy)propanoate is sourced from PubChem (CID 54768465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).