(3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one

C17H17NO5 — CID 102383826

IUPAC(3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one
SMILESCC(=O)[C@@H](OCc1ccccc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO5/c1-12(19)17(23-11-13-5-3-2-4-6-13)16(20)14-7-9-15(10-8-14)18(21)22/h2-10,16-17,20H,11H2,1H3/t16-,17+/m0/s1
InChIKeyDLODAVVEYSWWNX-DLBZAZTESA-N
MW315.32 g/mol
LogP2.80
Rot. Bonds7

About (3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one

(3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one (PubChem CID 102383826) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is (3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one
PubChem CID102383826
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name(3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one
SMILESCC(=O)[C@@H](OCc1ccccc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO5/c1-12(19)17(23-11-13-5-3-2-4-6-13)16(20)14-7-9-15(10-8-14)18(21)22/h2-10,16-17,20H,11H2,1H3/t16-,17+/m0/s1
InChIKeyDLODAVVEYSWWNX-DLBZAZTESA-N
XLogP2.80
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.80
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

(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707
2-[(4-nitrophenyl)methoxy]-2-phenylethanol
CID 70261241
(3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one
CID 23244226
3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one
CID 102045879
(3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 139116738
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
(Z)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenylpent-3-en-1-ol
CID 132522832
3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol
CID 71407886
benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
CID 142058223
(2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 94796302

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one?
The IUPAC name of (3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one (CID 102383826) is (3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one.
What is the SMILES notation for (3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one?
The canonical SMILES for (3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one is CC(=O)[C@@H](OCc1ccccc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one?
The InChIKey is DLODAVVEYSWWNX-DLBZAZTESA-N. The full InChI is InChI=1S/C17H17NO5/c1-12(19)17(23-11-13-5-3-2-4-6-13)16(20)14-7-9-15(10-8-14)18(21)22/h2-10,16-17,20H,11H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one?
(3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one has a molecular weight of 315.32 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one is sourced from PubChem (CID 102383826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).