(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one

C17H17NO4 — CID 101419386

IUPAC(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one
SMILESO=C(CCc1ccccc1)C[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO4/c19-16(11-6-13-4-2-1-3-5-13)12-17(20)14-7-9-15(10-8-14)18(21)22/h1-5,7-10,17,20H,6,11-12H2/t17-/m0/s1
InChIKeyFAGPQNJWUMQHCB-KRWDZBQOSA-N
MW299.33 g/mol
LogP3.22
Rot. Bonds7

About (1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one

(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one (PubChem CID 101419386) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one.

Molecular Properties

Compound Name(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one
PubChem CID101419386
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one
SMILESO=C(CCc1ccccc1)C[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO4/c19-16(11-6-13-4-2-1-3-5-13)12-17(20)14-7-9-15(10-8-14)18(21)22/h1-5,7-10,17,20H,6,11-12H2/t17-/m0/s1
InChIKeyFAGPQNJWUMQHCB-KRWDZBQOSA-N
XLogP3.22
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile
CID 11493076
4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one
CID 11402179
2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
4-(4-nitrophenyl)-4-phenylbutanoic acid
CID 70520346
(1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol
CID 6952643
4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one
CID 143780931
N-benzyl-2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 67352100
(7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one
CID 149061818
3-(4-nitrophenyl)propanoate
CID 6923582
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304

Frequently Asked Questions

What is the IUPAC name of (1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one?
The IUPAC name of (1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one (CID 101419386) is (1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one.
What is the SMILES notation for (1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one?
The canonical SMILES for (1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one is O=C(CCc1ccccc1)C[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one?
The InChIKey is FAGPQNJWUMQHCB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17NO4/c19-16(11-6-13-4-2-1-3-5-13)12-17(20)14-7-9-15(10-8-14)18(21)22/h1-5,7-10,17,20H,6,11-12H2/t17-/m0/s1.
What are the key properties of (1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one?
(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one has a molecular weight of 299.33 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one is sourced from PubChem (CID 101419386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).