methyl 2-[(S)-[(3S)-5-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate

C25H19BrO4 — CID 66559829

IUPACmethyl 2-[(S)-[(3S)-5-bromo-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)Oc2ccc(Br)cc21
InChIInChI=1S/C25H19BrO4/c1-16(23(27)29-2)22(17-9-5-3-6-10-17)25(18-11-7-4-8-12-18)20-15-19(26)13-14-21(20)30-24(25)28/h3-15,22H,1H2,2H3/t22-,25+/m1/s1
InChIKeyGVNWUKBGUUMTRN-RDGATRHJSA-N
MW463.33 g/mol
LogP5.17
Rot. Bonds5

About methyl 2-[(S)-[(3S)-5-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate

methyl 2-[(S)-[(3S)-5-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate (PubChem CID 66559829) has the molecular formula C25H19BrO4 and a molecular weight of 463.33 g/mol. Its IUPAC name is methyl 2-[(S)-[(3S)-5-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(S)-[(3S)-5-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate
PubChem CID66559829
Molecular FormulaC25H19BrO4
Molecular Weight463.33 g/mol
Exact Mass462.05
IUPAC Namemethyl 2-[(S)-[(3S)-5-bromo-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)Oc2ccc(Br)cc21
InChIInChI=1S/C25H19BrO4/c1-16(23(27)29-2)22(17-9-5-3-6-10-17)25(18-11-7-4-8-12-18)20-15-19(26)13-14-21(20)30-24(25)28/h3-15,22H,1H2,2H3/t22-,25+/m1/s1
InChIKeyGVNWUKBGUUMTRN-RDGATRHJSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.33
LogP ≤ 55.17
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-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate
CID 53386976
methyl 2-[(R)-(3-nitrophenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate
CID 53387136
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
methyl 2-benzhydrylprop-2-enoate
CID 67016942
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 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate
CID 102173183
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
methyl 2-[(R)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate
CID 11796127
methyl 2-[(S)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate
CID 10740574
methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate
CID 132597424

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(S)-[(3S)-5-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(S)-[(3S)-5-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate (CID 66559829) is methyl 2-[(S)-[(3S)-5-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(S)-[(3S)-5-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(S)-[(3S)-5-bromo-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)Oc2ccc(Br)cc21.
What is the InChIKey of methyl 2-[(S)-[(3S)-5-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate?
The InChIKey is GVNWUKBGUUMTRN-RDGATRHJSA-N. The full InChI is InChI=1S/C25H19BrO4/c1-16(23(27)29-2)22(17-9-5-3-6-10-17)25(18-11-7-4-8-12-18)20-15-19(26)13-14-21(20)30-24(25)28/h3-15,22H,1H2,2H3/t22-,25+/m1/s1.
What are the key properties of methyl 2-[(S)-[(3S)-5-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate?
methyl 2-[(S)-[(3S)-5-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate has a molecular weight of 463.33 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(S)-[(3S)-5-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate is sourced from PubChem (CID 66559829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).