methyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate

C26H20N2O5 — CID 44607058

IUPACmethyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)[C@]1([C@@H](c2ccccc2)N2C(=O)c3ccccc3C2=O)CC(c2ccccc2)=NO1
InChIInChI=1S/C26H20N2O5/c1-32-25(31)26(16-21(27-33-26)17-10-4-2-5-11-17)22(18-12-6-3-7-13-18)28-23(29)19-14-8-9-15-20(19)24(28)30/h2-15,22H,16H2,1H3/t22-,26-/m1/s1
InChIKeyDMHOCODYATZUKS-ATIYNZHBSA-N
MW440.46 g/mol
LogP3.76
Rot. Bonds5

About methyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate

methyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 44607058) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is methyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate
PubChem CID44607058
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Namemethyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)[C@]1([C@@H](c2ccccc2)N2C(=O)c3ccccc3C2=O)CC(c2ccccc2)=NO1
InChIInChI=1S/C26H20N2O5/c1-32-25(31)26(16-21(27-33-26)17-10-4-2-5-11-17)22(18-12-6-3-7-13-18)28-23(29)19-14-8-9-15-20(19)24(28)30/h2-15,22H,16H2,1H3/t22-,26-/m1/s1
InChIKeyDMHOCODYATZUKS-ATIYNZHBSA-N
XLogP3.76
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate with MolForge

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Related Compounds

methyl (5S)-5-[(1R)-1-hydroxy-2-methylpropyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 10265510
methyl (5R)-5-[(S)-[(3S)-6-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]-3-(4-bromophenyl)-4H-1,2-oxazole-5-carboxylate
CID 71608849
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
2,2-bis(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 14542722
methyl 3-(aminomethyl)-5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride
CID 163398012
methyl 5-(4-methoxyphenyl)-3-methyl-2-phenyl-4H-pyrazole-3-carboxylate
CID 11472785
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
methyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 165345349
methyl 1-(1,3-dioxoisoindol-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15168083
(5R)-N,5-dimethyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 95051944
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
(5R)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 95051942

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate (CID 44607058) is methyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate is COC(=O)[C@]1([C@@H](c2ccccc2)N2C(=O)c3ccccc3C2=O)CC(c2ccccc2)=NO1.
What is the InChIKey of methyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is DMHOCODYATZUKS-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H20N2O5/c1-32-25(31)26(16-21(27-33-26)17-10-4-2-5-11-17)22(18-12-6-3-7-13-18)28-23(29)19-14-8-9-15-20(19)24(28)30/h2-15,22H,16H2,1H3/t22-,26-/m1/s1.
What are the key properties of methyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate?
methyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 440.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 44607058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).