(3R)-3-(4-chlorophenyl)-4-nitro-1-phenylbutan-1-one

C16H14ClNO3 — CID 7038695

IUPAC(3R)-3-(4-chlorophenyl)-4-nitro-1-phenylbutan-1-one
SMILESO=C(C[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H14ClNO3/c17-15-8-6-12(7-9-15)14(11-18(20)21)10-16(19)13-4-2-1-3-5-13/h1-9,14H,10-11H2/t14-/m0/s1
InChIKeyZJXBEVHOWHRAGL-AWEZNQCLSA-N
MW303.75 g/mol
LogP3.97
Rot. Bonds6

About (3R)-3-(4-chlorophenyl)-4-nitro-1-phenylbutan-1-one

(3R)-3-(4-chlorophenyl)-4-nitro-1-phenylbutan-1-one (PubChem CID 7038695) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-4-nitro-1-phenylbutan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-4-nitro-1-phenylbutan-1-one
PubChem CID7038695
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name(3R)-3-(4-chlorophenyl)-4-nitro-1-phenylbutan-1-one
SMILESO=C(C[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H14ClNO3/c17-15-8-6-12(7-9-15)14(11-18(20)21)10-16(19)13-4-2-1-3-5-13/h1-9,14H,10-11H2/t14-/m0/s1
InChIKeyZJXBEVHOWHRAGL-AWEZNQCLSA-N
XLogP3.97
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-4-nitro-1-phenylbutan-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-4-nitro-1-phenylbutan-1-one (CID 7038695) is (3R)-3-(4-chlorophenyl)-4-nitro-1-phenylbutan-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-4-nitro-1-phenylbutan-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-4-nitro-1-phenylbutan-1-one is O=C(C[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-4-nitro-1-phenylbutan-1-one?
The InChIKey is ZJXBEVHOWHRAGL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-15-8-6-12(7-9-15)14(11-18(20)21)10-16(19)13-4-2-1-3-5-13/h1-9,14H,10-11H2/t14-/m0/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-4-nitro-1-phenylbutan-1-one?
(3R)-3-(4-chlorophenyl)-4-nitro-1-phenylbutan-1-one has a molecular weight of 303.75 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-4-nitro-1-phenylbutan-1-one is sourced from PubChem (CID 7038695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).