1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene

C22H16Cl2N2O4 — CID 7158817

IUPAC1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c([C@H](Cl)[C@@H](Cl)c2ccccc2)cc1/C=C/c1ccccc1
InChIInChI=1S/C22H16Cl2N2O4/c23-21(16-9-5-2-6-10-16)22(24)18-13-17(12-11-15-7-3-1-4-8-15)19(25(27)28)14-20(18)26(29)30/h1-14,21-22H/b12-11+/t21-,22-/m0/s1
InChIKeyYSMPRUOJLAHKGO-KFDAMUOLSA-N
MW443.29 g/mol
LogP6.93
Rot. Bonds7

About 1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene

1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene (PubChem CID 7158817) has the molecular formula C22H16Cl2N2O4 and a molecular weight of 443.29 g/mol. Its IUPAC name is 1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene.

Molecular Properties

Compound Name1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene
PubChem CID7158817
Molecular FormulaC22H16Cl2N2O4
Molecular Weight443.29 g/mol
Exact Mass442.05
IUPAC Name1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c([C@H](Cl)[C@@H](Cl)c2ccccc2)cc1/C=C/c1ccccc1
InChIInChI=1S/C22H16Cl2N2O4/c23-21(16-9-5-2-6-10-16)22(24)18-13-17(12-11-15-7-3-1-4-8-15)19(25(27)28)14-20(18)26(29)30/h1-14,21-22H/b12-11+/t21-,22-/m0/s1
InChIKeyYSMPRUOJLAHKGO-KFDAMUOLSA-N
XLogP6.93
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.29
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2S)-1,2-dibromo-2-phenylethyl]-2,4-dinitro-5-[(Z)-2-phenylethenyl]benzene
CID 7324894
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
4-[(1S,2S)-1,2-dichloro-2-phenylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxido-6-(2-phenylethenyl)benzene-1,3-diamine
CID 163164105
1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
CID 101203170
1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene
CID 51521282
1-nitro-2,3-bis(2-phenylethenyl)benzene
CID 155903015
2-nitro-6-(2-phenylethenyl)phenol
CID 57159436
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-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione
CID 175395824
2-nitro-1-[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzene
CID 171364975
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
4-[(E)-2-(2-nitrophenyl)ethenyl]benzonitrile
CID 155931404

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene?
The IUPAC name of 1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene (CID 7158817) is 1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene.
What is the SMILES notation for 1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene?
The canonical SMILES for 1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene is O=[N+]([O-])c1cc([N+](=O)[O-])c([C@H](Cl)[C@@H](Cl)c2ccccc2)cc1/C=C/c1ccccc1.
What is the InChIKey of 1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene?
The InChIKey is YSMPRUOJLAHKGO-KFDAMUOLSA-N. The full InChI is InChI=1S/C22H16Cl2N2O4/c23-21(16-9-5-2-6-10-16)22(24)18-13-17(12-11-15-7-3-1-4-8-15)19(25(27)28)14-20(18)26(29)30/h1-14,21-22H/b12-11+/t21-,22-/m0/s1.
What are the key properties of 1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene?
1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene has a molecular weight of 443.29 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene is sourced from PubChem (CID 7158817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).