(7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one

C20H23NO4 — CID 149061818

IUPAC(7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one
SMILESO=C(CCCc1ccccc1)CC[C@H](O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23NO4/c22-19(8-4-7-16-5-2-1-3-6-16)13-14-20(23)15-17-9-11-18(12-10-17)21(24)25/h1-3,5-6,9-12,20,23H,4,7-8,13-15H2/t20-/m0/s1
InChIKeyQLZSERKKFNLQCQ-FQEVSTJZSA-N
MW341.41 g/mol
LogP3.87
Rot. Bonds10

About (7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one

(7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one (PubChem CID 149061818) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one.

Molecular Properties

Compound Name(7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one
PubChem CID149061818
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one
SMILESO=C(CCCc1ccccc1)CC[C@H](O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23NO4/c22-19(8-4-7-16-5-2-1-3-6-16)13-14-20(23)15-17-9-11-18(12-10-17)21(24)25/h1-3,5-6,9-12,20,23H,4,7-8,13-15H2/t20-/m0/s1
InChIKeyQLZSERKKFNLQCQ-FQEVSTJZSA-N
XLogP3.87
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.87
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

(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
CID 135006261
5-methyl-1-(4-nitrophenyl)hexan-2-ol
CID 63017698
(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one
CID 101419386
1-(4-nitrophenyl)-5-thiophen-2-ylpentan-2-ol
CID 63016395
2-methyl-6-(4-nitrophenyl)hexan-3-one
CID 43520086
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
(E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one
CID 11426428
1-(5-methyl-4-methylidenehexyl)-4-nitrobenzene
CID 177187626
2-(4-nitrophenyl)-N-(3-phenylpropyl)acetamide
CID 3684715
[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate
CID 155682316
1,9-diphenylnonan-5-one
CID 23467830
3-(4-nitrophenyl)propanoate
CID 6923582

Frequently Asked Questions

What is the IUPAC name of (7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one?
The IUPAC name of (7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one (CID 149061818) is (7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one.
What is the SMILES notation for (7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one?
The canonical SMILES for (7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one is O=C(CCCc1ccccc1)CC[C@H](O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one?
The InChIKey is QLZSERKKFNLQCQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23NO4/c22-19(8-4-7-16-5-2-1-3-6-16)13-14-20(23)15-17-9-11-18(12-10-17)21(24)25/h1-3,5-6,9-12,20,23H,4,7-8,13-15H2/t20-/m0/s1.
What are the key properties of (7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one?
(7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one has a molecular weight of 341.41 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one is sourced from PubChem (CID 149061818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).