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

C25H19NO6 — CID 53387136

IUPACmethyl 2-[(R)-(3-nitrophenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](c1cccc([N+](=O)[O-])c1)[C@@]1(c2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C25H19NO6/c1-16(23(27)31-2)22(17-9-8-12-19(15-17)26(29)30)25(18-10-4-3-5-11-18)20-13-6-7-14-21(20)32-24(25)28/h3-15,22H,1H2,2H3/t22-,25-/m0/s1
InChIKeyLUUPZKDLAPKWBQ-DHLKQENFSA-N
MW429.43 g/mol
LogP4.31
Rot. Bonds6

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

methyl 2-[(R)-(3-nitrophenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate (PubChem CID 53387136) has the molecular formula C25H19NO6 and a molecular weight of 429.43 g/mol. Its IUPAC name is methyl 2-[(R)-(3-nitrophenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(R)-(3-nitrophenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate
PubChem CID53387136
Molecular FormulaC25H19NO6
Molecular Weight429.43 g/mol
Exact Mass429.12
IUPAC Namemethyl 2-[(R)-(3-nitrophenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](c1cccc([N+](=O)[O-])c1)[C@@]1(c2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C25H19NO6/c1-16(23(27)31-2)22(17-9-8-12-19(15-17)26(29)30)25(18-10-4-3-5-11-18)20-13-6-7-14-21(20)32-24(25)28/h3-15,22H,1H2,2H3/t22-,25-/m0/s1
InChIKeyLUUPZKDLAPKWBQ-DHLKQENFSA-N
XLogP4.31
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate
CID 165388601
methyl 2-(3-nitrophenyl)but-3-enoate
CID 141412329
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 101468909
methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
1,3-dinitrobenzene;methyl benzoate
CID 174443884
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
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
3-amino-2-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55104277

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(R)-(3-nitrophenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(R)-(3-nitrophenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate (CID 53387136) is methyl 2-[(R)-(3-nitrophenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(R)-(3-nitrophenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(R)-(3-nitrophenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate is C=C(C(=O)OC)[C@@H](c1cccc([N+](=O)[O-])c1)[C@@]1(c2ccccc2)C(=O)Oc2ccccc21.
What is the InChIKey of methyl 2-[(R)-(3-nitrophenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate?
The InChIKey is LUUPZKDLAPKWBQ-DHLKQENFSA-N. The full InChI is InChI=1S/C25H19NO6/c1-16(23(27)31-2)22(17-9-8-12-19(15-17)26(29)30)25(18-10-4-3-5-11-18)20-13-6-7-14-21(20)32-24(25)28/h3-15,22H,1H2,2H3/t22-,25-/m0/s1.
What are the key properties of methyl 2-[(R)-(3-nitrophenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate?
methyl 2-[(R)-(3-nitrophenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate has a molecular weight of 429.43 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(R)-(3-nitrophenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate is sourced from PubChem (CID 53387136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).