1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene

C22H14Cl4N4O8 — CID 99844691

IUPAC1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc([C@H](Cl)[C@H](Cl)c2ccc([C@@H](Cl)[C@@H](Cl)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14Cl4N4O8/c23-19(21(25)15-7-5-13(27(31)32)9-17(15)29(35)36)11-1-2-12(4-3-11)20(24)22(26)16-8-6-14(28(33)34)10-18(16)30(37)38/h1-10,19-22H/t19-,20-,21+,22+/m1/s1
InChIKeyLYNBJUDBJRYFET-CZYKHXBRSA-N
MW604.19 g/mol
LogP7.84
Rot. Bonds10

About 1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene

1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene (PubChem CID 99844691) has the molecular formula C22H14Cl4N4O8 and a molecular weight of 604.19 g/mol. Its IUPAC name is 1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene
PubChem CID99844691
Molecular FormulaC22H14Cl4N4O8
Molecular Weight604.19 g/mol
Exact Mass601.96
IUPAC Name1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc([C@H](Cl)[C@H](Cl)c2ccc([C@@H](Cl)[C@@H](Cl)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14Cl4N4O8/c23-19(21(25)15-7-5-13(27(31)32)9-17(15)29(35)36)11-1-2-12(4-3-11)20(24)22(26)16-8-6-14(28(33)34)10-18(16)30(37)38/h1-10,19-22H/t19-,20-,21+,22+/m1/s1
InChIKeyLYNBJUDBJRYFET-CZYKHXBRSA-N
XLogP7.84
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.19
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,2R)-1,2-dibromo-2-[4-[(1R,2S)-1,2-dibromo-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene
CID 100805136
1-(difluoromethyl)-2,4-dinitrobenzene
CID 154791323
(1S)-1-(2,4-dinitrophenyl)ethanamine
CID 54102317
4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile
CID 100805637
2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid
CID 87543788
1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene
CID 3656319
2,3-dichloro-3-(4-nitrophenyl)propanenitrile
CID 139607153
2,4-dinitro-1-pent-4-en-2-ylbenzene
CID 101449695
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
1-(2,4-dinitrophenyl)but-3-en-1-ol
CID 10681381
1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene
CID 101449692

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene?
The IUPAC name of 1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene (CID 99844691) is 1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene.
What is the SMILES notation for 1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene?
The canonical SMILES for 1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene is O=[N+]([O-])c1ccc([C@H](Cl)[C@H](Cl)c2ccc([C@@H](Cl)[C@@H](Cl)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene?
The InChIKey is LYNBJUDBJRYFET-CZYKHXBRSA-N. The full InChI is InChI=1S/C22H14Cl4N4O8/c23-19(21(25)15-7-5-13(27(31)32)9-17(15)29(35)36)11-1-2-12(4-3-11)20(24)22(26)16-8-6-14(28(33)34)10-18(16)30(37)38/h1-10,19-22H/t19-,20-,21+,22+/m1/s1.
What are the key properties of 1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene?
1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene has a molecular weight of 604.19 g/mol, XLogP of 7.84, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene is sourced from PubChem (CID 99844691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).