1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene

C31H28Cl4N2O4 — CID 24694

IUPAC1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene
SMILESCC(C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-].CCC(C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H15Cl2NO2.C15H13Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12;1-10(18(19)20)15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h3-10,15-16H,2H2,1H3;2-10,15H,1H3
InChIKeyMMYDYCZGYQOGRJ-UHFFFAOYSA-N
MW634.39 g/mol
LogP9.97
Rot. Bonds9

About 1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene

1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene (PubChem CID 24694) has the molecular formula C31H28Cl4N2O4 and a molecular weight of 634.39 g/mol. Its IUPAC name is 1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene
PubChem CID24694
Molecular FormulaC31H28Cl4N2O4
Molecular Weight634.39 g/mol
Exact Mass632.08
IUPAC Name1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene
SMILESCC(C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-].CCC(C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H15Cl2NO2.C15H13Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12;1-10(18(19)20)15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h3-10,15-16H,2H2,1H3;2-10,15H,1H3
InChIKeyMMYDYCZGYQOGRJ-UHFFFAOYSA-N
XLogP9.97
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.39
LogP ≤ 59.97
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

Bulan
CID 8331
1,1'-(2-Nitropropylidene)bis(4-chlorobenzene)
CID 8332
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CID 57097729
Benzene, 1-chloro-4-(2-nitro-1-phenylethyl)-
CID 11459670
1-chloro-4-[(1R,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]benzene
CID 15783912
1-Chloro-4-(1-nitro-3-phenylpropan-2-yl)benzene
CID 102039357
1-[1-(4-Chlorophenyl)-3-nitropropan-2-yl]-4-methylbenzene
CID 102039359
1-chloro-4-[(2R,3R)-1,3-dinitrobutan-2-yl]benzene
CID 102467393
1-Chloro-4-(3-nitro-2-phenylpropyl)benzene
CID 134831270
1-chloro-4-[(1S)-2-nitro-1-phenylethyl]benzene
CID 134948504
1-chloro-4-[(2R,3R)-1,3-dinitropentan-2-yl]benzene
CID 135006088
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene?
The IUPAC name of 1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene (CID 24694) is 1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene.
What is the SMILES notation for 1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene?
The canonical SMILES for 1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene is CC(C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-].CCC(C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-].
What is the InChIKey of 1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene?
The InChIKey is MMYDYCZGYQOGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2.C15H13Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12;1-10(18(19)20)15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h3-10,15-16H,2H2,1H3;2-10,15H,1H3.
What are the key properties of 1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene?
1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene has a molecular weight of 634.39 g/mol, XLogP of 9.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene is sourced from PubChem (CID 24694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).