(2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one

C16H14ClNO4 — CID 7990738

IUPAC(2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)[C@@H](C)Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14ClNO4/c1-10-3-5-12(6-4-10)16(19)11(2)22-15-8-7-13(17)9-14(15)18(20)21/h3-9,11H,1-2H3/t11-/m1/s1
InChIKeyRHXKVERUXBDVHE-LLVKDONJSA-N
MW319.74 g/mol
LogP4.21
Rot. Bonds5

About (2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one

(2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one (PubChem CID 7990738) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is (2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one
PubChem CID7990738
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name(2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)[C@@H](C)Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14ClNO4/c1-10-3-5-12(6-4-10)16(19)11(2)22-15-8-7-13(17)9-14(15)18(20)21/h3-9,11H,1-2H3/t11-/m1/s1
InChIKeyRHXKVERUXBDVHE-LLVKDONJSA-N
XLogP4.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 54.21
H-Bond Donors ≤ 50
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

(2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8561805
(2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8563079
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
(2R)-1-[4-(difluoromethoxy)phenyl]-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8560303
1-(4-chlorophenyl)-2-(2,4-dimethylphenoxy)propan-1-one
CID 43411892
(2R)-2-(4-chloro-2-nitrophenoxy)-N-ethylpropanamide
CID 8601126
(2S)-N-(4-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8562600
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941358
N-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide
CID 39952567
(2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid
CID 119369892
(2S)-N-(4-acetamidophenyl)-2-(4-chloro-2-nitrophenoxy)propanamide
CID 7979689
(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7990907

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one?
The IUPAC name of (2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one (CID 7990738) is (2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for (2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for (2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)[C@@H](C)Oc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one?
The InChIKey is RHXKVERUXBDVHE-LLVKDONJSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-10-3-5-12(6-4-10)16(19)11(2)22-15-8-7-13(17)9-14(15)18(20)21/h3-9,11H,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one?
(2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one has a molecular weight of 319.74 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 7990738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).