(2S)-2-[(R)-(4-nitroanilino)-phenylmethyl]-2H-furan-5-one

C17H14N2O4 — CID 134839245

IUPAC(2S)-2-[(R)-(4-nitroanilino)-phenylmethyl]-2H-furan-5-one
SMILESO=C1C=C[C@@H]([C@H](Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)O1
InChIInChI=1S/C17H14N2O4/c20-16-11-10-15(23-16)17(12-4-2-1-3-5-12)18-13-6-8-14(9-7-13)19(21)22/h1-11,15,17-18H/t15-,17+/m0/s1
InChIKeyTYABJYNVSNRZPF-DOTOQJQBSA-N
MW310.31 g/mol
LogP3.23
Rot. Bonds5

About (2S)-2-[(R)-(4-nitroanilino)-phenylmethyl]-2H-furan-5-one

(2S)-2-[(R)-(4-nitroanilino)-phenylmethyl]-2H-furan-5-one (PubChem CID 134839245) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2S)-2-[(R)-(4-nitroanilino)-phenylmethyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(R)-(4-nitroanilino)-phenylmethyl]-2H-furan-5-one
PubChem CID134839245
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name(2S)-2-[(R)-(4-nitroanilino)-phenylmethyl]-2H-furan-5-one
SMILESO=C1C=C[C@@H]([C@H](Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)O1
InChIInChI=1S/C17H14N2O4/c20-16-11-10-15(23-16)17(12-4-2-1-3-5-12)18-13-6-8-14(9-7-13)19(21)22/h1-11,15,17-18H/t15-,17+/m0/s1
InChIKeyTYABJYNVSNRZPF-DOTOQJQBSA-N
XLogP3.23
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(3-nitroanilino)-4-phenyl-2H-furan-5-one
CID 56642273
(2S)-2-[(R)-anilino-(4-nitrophenyl)methyl]-2H-furan-5-one
CID 101484464
(2S)-2-[(R)-anilino(phenyl)methyl]-2H-furan-5-one
CID 102210152
(2S)-2-[(R)-(3-fluoroanilino)-phenylmethyl]-2H-furan-5-one
CID 44603553
(2S)-2-[(R)-phenyl-[3-(trifluoromethyl)anilino]methyl]-2H-furan-5-one
CID 101484462
ethyl (2S)-2-(4-nitroanilino)-2-phenylacetate
CID 71503578
(2R)-2-[(S)-(2-methoxyanilino)-(4-nitrophenyl)methyl]-2H-furan-5-one
CID 101426399
2-[anilino(phenyl)methyl]-2H-furan-5-one
CID 101517176
(2R)-2-[(R)-anilino(phenyl)methyl]-2H-furan-5-one
CID 102345836
(2R)-2-[(S)-anilino(phenyl)methyl]-2H-furan-5-one
CID 102587324
(2S)-2-[(S)-anilino(phenyl)methyl]-2H-furan-5-one
CID 102587325
(2S)-2-[(R)-anilino(cyclohexyl)methyl]-2H-furan-5-one
CID 134948252

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-(4-nitroanilino)-phenylmethyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(R)-(4-nitroanilino)-phenylmethyl]-2H-furan-5-one (CID 134839245) is (2S)-2-[(R)-(4-nitroanilino)-phenylmethyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(R)-(4-nitroanilino)-phenylmethyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(R)-(4-nitroanilino)-phenylmethyl]-2H-furan-5-one is O=C1C=C[C@@H]([C@H](Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)O1.
What is the InChIKey of (2S)-2-[(R)-(4-nitroanilino)-phenylmethyl]-2H-furan-5-one?
The InChIKey is TYABJYNVSNRZPF-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-16-11-10-15(23-16)17(12-4-2-1-3-5-12)18-13-6-8-14(9-7-13)19(21)22/h1-11,15,17-18H/t15-,17+/m0/s1.
What are the key properties of (2S)-2-[(R)-(4-nitroanilino)-phenylmethyl]-2H-furan-5-one?
(2S)-2-[(R)-(4-nitroanilino)-phenylmethyl]-2H-furan-5-one has a molecular weight of 310.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-(4-nitroanilino)-phenylmethyl]-2H-furan-5-one is sourced from PubChem (CID 134839245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).