methyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C20H21NO6 — CID 15833692

IUPACmethyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(c2cc(OC)c(OC)c(OC)c2)O[C@H]1c1ccccc1
InChIInChI=1S/C20H21NO6/c1-23-14-10-13(11-15(24-2)18(14)25-3)19-21-16(20(22)26-4)17(27-19)12-8-6-5-7-9-12/h5-11,16-17H,1-4H3/t16-,17-/m0/s1
InChIKeyNUFZITKTPHIVBQ-IRXDYDNUSA-N
MW371.39 g/mol
LogP2.77
Rot. Bonds6

About methyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 15833692) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID15833692
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Namemethyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(c2cc(OC)c(OC)c(OC)c2)O[C@H]1c1ccccc1
InChIInChI=1S/C20H21NO6/c1-23-14-10-13(11-15(24-2)18(14)25-3)19-21-16(20(22)26-4)17(27-19)12-8-6-5-7-9-12/h5-11,16-17H,1-4H3/t16-,17-/m0/s1
InChIKeyNUFZITKTPHIVBQ-IRXDYDNUSA-N
XLogP2.77
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (4S,5S)-2-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 14923484
methyl (4R,5R)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10087686
methyl 5-(1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762781
methyl (4S,5R)-5-(5-methylfuran-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762759
methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762865
methyl (4R,5S)-2-(4-methoxyphenyl)-5-pyridin-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10403226
methyl (4S,5R)-5-(furan-2-yl)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11289607
methyl (4R,5S)-5-(furan-2-yl)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10380113
methyl (4S,5R)-2-phenyl-5-(phenylselanylmethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11199655
1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 94045757
methyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene
CID 145355875
1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 41134614

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 15833692) is methyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@H]1N=C(c2cc(OC)c(OC)c(OC)c2)O[C@H]1c1ccccc1.
What is the InChIKey of methyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is NUFZITKTPHIVBQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H21NO6/c1-23-14-10-13(11-15(24-2)18(14)25-3)19-21-16(20(22)26-4)17(27-19)12-8-6-5-7-9-12/h5-11,16-17H,1-4H3/t16-,17-/m0/s1.
What are the key properties of methyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-5-phenyl-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 15833692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).