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

C32H23Br2NO5 — CID 71608849

IUPACmethyl (5R)-5-[(S)-[(3S)-6-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]-3-(4-bromophenyl)-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)[C@]1([C@@H](c2ccccc2)[C@@]2(c3ccccc3)C(=O)Oc3cc(Br)ccc32)CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C32H23Br2NO5/c1-38-29(36)31(19-26(35-40-31)20-12-14-23(33)15-13-20)28(21-8-4-2-5-9-21)32(22-10-6-3-7-11-22)25-17-16-24(34)18-27(25)39-30(32)37/h2-18,28H,19H2,1H3/t28-,31-,32+/m1/s1
InChIKeyLJOAHYRQRVRWQD-ADVLSPMASA-N
MW661.35 g/mol
LogP6.94
Rot. Bonds6

About 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

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 (PubChem CID 71608849) has the molecular formula C32H23Br2NO5 and a molecular weight of 661.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (5R)-5-[(S)-[(3S)-6-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]-3-(4-bromophenyl)-4H-1,2-oxazole-5-carboxylate
PubChem CID71608849
Molecular FormulaC32H23Br2NO5
Molecular Weight661.35 g/mol
Exact Mass658.99
IUPAC Namemethyl (5R)-5-[(S)-[(3S)-6-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]-3-(4-bromophenyl)-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)[C@]1([C@@H](c2ccccc2)[C@@]2(c3ccccc3)C(=O)Oc3cc(Br)ccc32)CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C32H23Br2NO5/c1-38-29(36)31(19-26(35-40-31)20-12-14-23(33)15-13-20)28(21-8-4-2-5-9-21)32(22-10-6-3-7-11-22)25-17-16-24(34)18-27(25)39-30(32)37/h2-18,28H,19H2,1H3/t28-,31-,32+/m1/s1
InChIKeyLJOAHYRQRVRWQD-ADVLSPMASA-N
XLogP6.94
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.35
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 44607058
methyl 2-[(S)-[(3S)-5-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate
CID 66559829
methyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 165345349
methyl (5S)-5-[(1R)-1-hydroxy-2-methylpropyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 10265510
methyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate
CID 53386977
methyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate
CID 53386976
ethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 3604957
methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 41493740
methyl 3-(aminomethyl)-5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride
CID 163398012
methyl 2-[(R)-(3-nitrophenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate
CID 53387136
methyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate
CID 102364680
trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate
CID 139247056

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1([C@@H](c2ccccc2)[C@@]2(c3ccccc3)C(=O)Oc3cc(Br)ccc32)CC(c2ccc(Br)cc2)=NO1.
What is the InChIKey of 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?
The InChIKey is LJOAHYRQRVRWQD-ADVLSPMASA-N. The full InChI is InChI=1S/C32H23Br2NO5/c1-38-29(36)31(19-26(35-40-31)20-12-14-23(33)15-13-20)28(21-8-4-2-5-9-21)32(22-10-6-3-7-11-22)25-17-16-24(34)18-27(25)39-30(32)37/h2-18,28H,19H2,1H3/t28-,31-,32+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 661.35 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71608849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).