phenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate

C31H23NO8 — CID 102473354

IUPACphenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate
SMILESCOc1ccc(C2=N[C@@](Cc3ccc(OC(=O)Oc4ccccc4)cc3)(C(=O)Oc3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C31H23NO8/c1-36-23-18-14-22(15-19-23)27-32-31(29(34)40-27,28(33)37-24-8-4-2-5-9-24)20-21-12-16-26(17-13-21)39-30(35)38-25-10-6-3-7-11-25/h2-19H,20H2,1H3/t31-/m0/s1
InChIKeyNHBMWJNSTBKLQV-HKBQPEDESA-N
MW537.52 g/mol
LogP5.16
Rot. Bonds8

About phenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate

phenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate (PubChem CID 102473354) has the molecular formula C31H23NO8 and a molecular weight of 537.52 g/mol. Its IUPAC name is phenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namephenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate
PubChem CID102473354
Molecular FormulaC31H23NO8
Molecular Weight537.52 g/mol
Exact Mass537.14
IUPAC Namephenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate
SMILESCOc1ccc(C2=N[C@@](Cc3ccc(OC(=O)Oc4ccccc4)cc3)(C(=O)Oc3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C31H23NO8/c1-36-23-18-14-22(15-19-23)27-32-31(29(34)40-27,28(33)37-24-8-4-2-5-9-24)20-21-12-16-26(17-13-21)39-30(35)38-25-10-6-3-7-11-25/h2-19H,20H2,1H3/t31-/m0/s1
InChIKeyNHBMWJNSTBKLQV-HKBQPEDESA-N
XLogP5.16
TPSA109.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

naphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate
CID 53468965
phenyl (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
CID 101263641
benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
CID 132566513
phenyl (3R)-5-(4-methoxyphenyl)-3-methyl-2-oxofuran-3-carboxylate
CID 101389682
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
prop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate
CID 53474427
(4R)-4-(2-fluoroprop-2-enyl)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazol-5-one
CID 135015518
methyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate
CID 102198824
tert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate
CID 132551102
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
(4-ethylphenyl) (4-phenylphenyl) carbonate
CID 118690250
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294

Frequently Asked Questions

What is the IUPAC name of phenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of phenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate (CID 102473354) is phenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for phenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for phenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate is COc1ccc(C2=N[C@@](Cc3ccc(OC(=O)Oc4ccccc4)cc3)(C(=O)Oc3ccccc3)C(=O)O2)cc1.
What is the InChIKey of phenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is NHBMWJNSTBKLQV-HKBQPEDESA-N. The full InChI is InChI=1S/C31H23NO8/c1-36-23-18-14-22(15-19-23)27-32-31(29(34)40-27,28(33)37-24-8-4-2-5-9-24)20-21-12-16-26(17-13-21)39-30(35)38-25-10-6-3-7-11-25/h2-19H,20H2,1H3/t31-/m0/s1.
What are the key properties of phenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate?
phenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 537.52 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 102473354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).