3-hydroxy-4-[(1S,2R)-1-methoxy-1-(4-nitrophenyl)propan-2-yl]-2-phenyl-2H-furan-5-one

C20H19NO6 — CID 102354322

IUPAC3-hydroxy-4-[(1S,2R)-1-methoxy-1-(4-nitrophenyl)propan-2-yl]-2-phenyl-2H-furan-5-one
SMILESCO[C@H](c1ccc([N+](=O)[O-])cc1)[C@H](C)C1=C(O)C(c2ccccc2)OC1=O
InChIInChI=1S/C20H19NO6/c1-12(18(26-2)14-8-10-15(11-9-14)21(24)25)16-17(22)19(27-20(16)23)13-6-4-3-5-7-13/h3-12,18-19,22H,1-2H3/t12-,18+,19?/m1/s1
InChIKeyBCOFDDIIRGPUGI-RRJYNFDQSA-N
MW369.37 g/mol
LogP4.03
Rot. Bonds6

About 3-hydroxy-4-[(1S,2R)-1-methoxy-1-(4-nitrophenyl)propan-2-yl]-2-phenyl-2H-furan-5-one

3-hydroxy-4-[(1S,2R)-1-methoxy-1-(4-nitrophenyl)propan-2-yl]-2-phenyl-2H-furan-5-one (PubChem CID 102354322) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-hydroxy-4-[(1S,2R)-1-methoxy-1-(4-nitrophenyl)propan-2-yl]-2-phenyl-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-4-[(1S,2R)-1-methoxy-1-(4-nitrophenyl)propan-2-yl]-2-phenyl-2H-furan-5-one
PubChem CID102354322
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name3-hydroxy-4-[(1S,2R)-1-methoxy-1-(4-nitrophenyl)propan-2-yl]-2-phenyl-2H-furan-5-one
SMILESCO[C@H](c1ccc([N+](=O)[O-])cc1)[C@H](C)C1=C(O)C(c2ccccc2)OC1=O
InChIInChI=1S/C20H19NO6/c1-12(18(26-2)14-8-10-15(11-9-14)21(24)25)16-17(22)19(27-20(16)23)13-6-4-3-5-7-13/h3-12,18-19,22H,1-2H3/t12-,18+,19?/m1/s1
InChIKeyBCOFDDIIRGPUGI-RRJYNFDQSA-N
XLogP4.03
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-(1-phenylethyl)benzene
CID 11790935
4-amino-3-hydroxy-2-phenyl-2H-furan-5-one
CID 71437125
(4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 132849566
bis[(4-nitrophenyl)-[(3S)-3-phenyloxiran-2-yl]methyl] carbonate
CID 87061179
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
(1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 101391114
2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
(4R)-4-[(R)-(4-nitrophenyl)-phenylmethyl]-1,3-dioxolane
CID 11565449

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(1S,2R)-1-methoxy-1-(4-nitrophenyl)propan-2-yl]-2-phenyl-2H-furan-5-one?
The IUPAC name of 3-hydroxy-4-[(1S,2R)-1-methoxy-1-(4-nitrophenyl)propan-2-yl]-2-phenyl-2H-furan-5-one (CID 102354322) is 3-hydroxy-4-[(1S,2R)-1-methoxy-1-(4-nitrophenyl)propan-2-yl]-2-phenyl-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-4-[(1S,2R)-1-methoxy-1-(4-nitrophenyl)propan-2-yl]-2-phenyl-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-4-[(1S,2R)-1-methoxy-1-(4-nitrophenyl)propan-2-yl]-2-phenyl-2H-furan-5-one is CO[C@H](c1ccc([N+](=O)[O-])cc1)[C@H](C)C1=C(O)C(c2ccccc2)OC1=O.
What is the InChIKey of 3-hydroxy-4-[(1S,2R)-1-methoxy-1-(4-nitrophenyl)propan-2-yl]-2-phenyl-2H-furan-5-one?
The InChIKey is BCOFDDIIRGPUGI-RRJYNFDQSA-N. The full InChI is InChI=1S/C20H19NO6/c1-12(18(26-2)14-8-10-15(11-9-14)21(24)25)16-17(22)19(27-20(16)23)13-6-4-3-5-7-13/h3-12,18-19,22H,1-2H3/t12-,18+,19?/m1/s1.
What are the key properties of 3-hydroxy-4-[(1S,2R)-1-methoxy-1-(4-nitrophenyl)propan-2-yl]-2-phenyl-2H-furan-5-one?
3-hydroxy-4-[(1S,2R)-1-methoxy-1-(4-nitrophenyl)propan-2-yl]-2-phenyl-2H-furan-5-one has a molecular weight of 369.37 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(1S,2R)-1-methoxy-1-(4-nitrophenyl)propan-2-yl]-2-phenyl-2H-furan-5-one is sourced from PubChem (CID 102354322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).