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

C25H20O4 — CID 53386977

IUPACmethyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1)[C@@]1(c2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C25H20O4/c1-17(23(26)28-2)22(18-11-5-3-6-12-18)25(19-13-7-4-8-14-19)20-15-9-10-16-21(20)29-24(25)27/h3-16,22H,1H2,2H3/t22-,25-/m0/s1
InChIKeyCJDWMOGMWKMSSI-DHLKQENFSA-N
MW384.43 g/mol
LogP4.40
Rot. Bonds5

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

methyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate (PubChem CID 53386977) has the molecular formula C25H20O4 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate
PubChem CID53386977
Molecular FormulaC25H20O4
Molecular Weight384.43 g/mol
Exact Mass384.14
IUPAC Namemethyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1)[C@@]1(c2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C25H20O4/c1-17(23(26)28-2)22(18-11-5-3-6-12-18)25(19-13-7-4-8-14-19)20-15-9-10-16-21(20)29-24(25)27/h3-16,22H,1H2,2H3/t22-,25-/m0/s1
InChIKeyCJDWMOGMWKMSSI-DHLKQENFSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.40
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)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate
CID 53386976
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-benzhydrylprop-2-enoate
CID 67016942
propan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate
CID 122231308
methyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate
CID 102173183
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-[bromo(phenyl)methyl]prop-2-enoate
CID 15812396
methyl 4-hydroxy-2-methylidene-3-phenylbutanoate
CID 10632091
methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate
CID 132597424
(3R)-3-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-3-phenyl-1-benzofuran-2-one
CID 101368746
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate (CID 53386977) is methyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate is C=C(C(=O)OC)[C@@H](c1ccccc1)[C@@]1(c2ccccc2)C(=O)Oc2ccccc21.
What is the InChIKey of methyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate?
The InChIKey is CJDWMOGMWKMSSI-DHLKQENFSA-N. The full InChI is InChI=1S/C25H20O4/c1-17(23(26)28-2)22(18-11-5-3-6-12-18)25(19-13-7-4-8-14-19)20-15-9-10-16-21(20)29-24(25)27/h3-16,22H,1H2,2H3/t22-,25-/m0/s1.
What are the key properties of methyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate?
methyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate has a molecular weight of 384.43 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate is sourced from PubChem (CID 53386977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).