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

C22H19NO4 — CID 130327741

IUPACmethyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)O[C@H]1c1ccco1
InChIInChI=1S/C22H19NO4/c1-25-21(24)22(15-16-9-4-2-5-10-16)19(18-13-8-14-26-18)27-20(23-22)17-11-6-3-7-12-17/h2-14,19H,15H2,1H3/t19-,22-/m0/s1
InChIKeyDTSALMAITWCFSR-UGKGYDQZSA-N
MW361.40 g/mol
LogP3.95
Rot. Bonds5

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

methyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate (PubChem CID 130327741) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
PubChem CID130327741
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Namemethyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)O[C@H]1c1ccco1
InChIInChI=1S/C22H19NO4/c1-25-21(24)22(15-16-9-4-2-5-10-16)19(18-13-8-14-26-18)27-20(23-22)17-11-6-3-7-12-17/h2-14,19H,15H2,1H3/t19-,22-/m0/s1
InChIKeyDTSALMAITWCFSR-UGKGYDQZSA-N
XLogP3.95
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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 (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 (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
methyl (4R,5R)-5-(2-azidophenyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
CID 23748592
(4R,5R)-N,4-dibenzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23891424
methyl (4R)-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 11150585
methyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 616232
(4R,5R)-4-benzyl-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide
CID 23892112
methyl 2-[[(4S,5S)-4-benzyl-5-cyclohexa-2,4-dien-1-yl-2-phenyl-5H-1,3-oxazole-4-carbonyl]amino]acetate
CID 138630056

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate (CID 130327741) is methyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate is COC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)O[C@H]1c1ccco1.
What is the InChIKey of methyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is DTSALMAITWCFSR-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H19NO4/c1-25-21(24)22(15-16-9-4-2-5-10-16)19(18-13-8-14-26-18)27-20(23-22)17-11-6-3-7-12-17/h2-14,19H,15H2,1H3/t19-,22-/m0/s1.
What are the key properties of methyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate?
methyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 130327741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).