4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one

C16H13Cl2NO3 — CID 157234645

IUPAC4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one
SMILESO=C(CCCc1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13Cl2NO3/c17-13-8-7-11(15(18)10-13)3-2-6-16(20)12-4-1-5-14(9-12)19(21)22/h1,4-5,7-10H,2-3,6H2
InChIKeyRVFGCNDROGGEFA-UHFFFAOYSA-N
MW338.19 g/mol
LogP5.11
Rot. Bonds6

About 4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one

4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one (PubChem CID 157234645) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one
PubChem CID157234645
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Name4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one
SMILESO=C(CCCc1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13Cl2NO3/c17-13-8-7-11(15(18)10-13)3-2-6-16(20)12-4-1-5-14(9-12)19(21)22/h1,4-5,7-10H,2-3,6H2
InChIKeyRVFGCNDROGGEFA-UHFFFAOYSA-N
XLogP5.11
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.19
LogP ≤ 55.11
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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Related Compounds

4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
1-(3-nitrophenyl)hexan-1-one
CID 12026868
2-(3-chlorophenyl)sulfinyl-1-(3-nitrophenyl)ethanone
CID 64635868
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
CID 3920071
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate
CID 7769380
(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309534
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 9417663
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
(3-nitrophenyl)methyl 2-(2,4-dichlorophenyl)acetate
CID 4165580
2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 63903457

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one?
The IUPAC name of 4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one (CID 157234645) is 4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one?
The canonical SMILES for 4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one is O=C(CCCc1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one?
The InChIKey is RVFGCNDROGGEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c17-13-8-7-11(15(18)10-13)3-2-6-16(20)12-4-1-5-14(9-12)19(21)22/h1,4-5,7-10H,2-3,6H2.
What are the key properties of 4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one?
4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one has a molecular weight of 338.19 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one is sourced from PubChem (CID 157234645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).