methyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate

C26H22O4 — CID 53386976

IUPACmethyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](c1ccc(C)cc1)[C@@]1(c2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C26H22O4/c1-17-13-15-19(16-14-17)23(18(2)24(27)29-3)26(20-9-5-4-6-10-20)21-11-7-8-12-22(21)30-25(26)28/h4-16,23H,2H2,1,3H3/t23-,26-/m0/s1
InChIKeyPUROARDOEGBWLF-OZXSUGGESA-N
MW398.46 g/mol
LogP4.71
Rot. Bonds5

About methyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate

methyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate (PubChem CID 53386976) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate
PubChem CID53386976
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Namemethyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](c1ccc(C)cc1)[C@@]1(c2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C26H22O4/c1-17-13-15-19(16-14-17)23(18(2)24(27)29-3)26(20-9-5-4-6-10-20)21-11-7-8-12-22(21)30-25(26)28/h4-16,23H,2H2,1,3H3/t23-,26-/m0/s1
InChIKeyPUROARDOEGBWLF-OZXSUGGESA-N
XLogP4.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate
CID 53386977
methyl 2-[(S)-[(3S)-5-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate
CID 66559829
methyl 2-[(R)-(3-nitrophenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate
CID 53387136
methyl 2-[[3-(2-methoxycarbonylprop-2-enyl)-2,6-dioxo-3,5-diphenylfuro[3,2-f][1]benzofuran-5-yl]methyl]prop-2-enoate
CID 59137765
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate
CID 102173183
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
(3R)-3-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-3-phenyl-1-benzofuran-2-one
CID 101368746
methyl 2-[bromo(phenyl)methyl]prop-2-enoate
CID 15812396
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
2-methoxy-2-oxoacetic acid;toluene
CID 159263355
methyl 4-hydroxy-2-methylidene-3-phenylbutanoate
CID 10632091

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate (CID 53386976) is methyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate is C=C(C(=O)OC)[C@@H](c1ccc(C)cc1)[C@@]1(c2ccccc2)C(=O)Oc2ccccc21.
What is the InChIKey of methyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate?
The InChIKey is PUROARDOEGBWLF-OZXSUGGESA-N. The full InChI is InChI=1S/C26H22O4/c1-17-13-15-19(16-14-17)23(18(2)24(27)29-3)26(20-9-5-4-6-10-20)21-11-7-8-12-22(21)30-25(26)28/h4-16,23H,2H2,1,3H3/t23-,26-/m0/s1.
What are the key properties of methyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate?
methyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate has a molecular weight of 398.46 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate is sourced from PubChem (CID 53386976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).