1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene

C13H7Cl4NO3 — CID 43350426

IUPAC1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1cc(COc2cc(Cl)c(Cl)cc2Cl)ccc1Cl
InChIInChI=1S/C13H7Cl4NO3/c14-8-2-1-7(3-12(8)18(19)20)6-21-13-5-10(16)9(15)4-11(13)17/h1-5H,6H2
InChIKeyNGAMIGZMMGRZSX-UHFFFAOYSA-N
MW367.02 g/mol
LogP5.79
Rot. Bonds4

About 1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene

1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene (PubChem CID 43350426) has the molecular formula C13H7Cl4NO3 and a molecular weight of 367.02 g/mol. Its IUPAC name is 1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene.

Molecular Properties

Compound Name1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene
PubChem CID43350426
Molecular FormulaC13H7Cl4NO3
Molecular Weight367.02 g/mol
Exact Mass364.92
IUPAC Name1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1cc(COc2cc(Cl)c(Cl)cc2Cl)ccc1Cl
InChIInChI=1S/C13H7Cl4NO3/c14-8-2-1-7(3-12(8)18(19)20)6-21-13-5-10(16)9(15)4-11(13)17/h1-5H,6H2
InChIKeyNGAMIGZMMGRZSX-UHFFFAOYSA-N
XLogP5.79
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.02
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene
CID 64719307
2-[(4-chloro-3-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 43350369
4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile
CID 43350403
1-chloro-4-(methylperoxymethyl)-2-nitrobenzene
CID 89234318
1-chloro-2-nitro-4-(phenylmethoxymethyl)benzene
CID 43350358
1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene
CID 107882569
1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene
CID 43350457
1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene
CID 28964661
4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide
CID 52554320
5-[(4-chloro-3-nitrophenyl)methoxy]-2,3-dihydro-1H-indene
CID 43350469
4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluoro-1-methylbenzene
CID 107169108
1-chloro-4-[(4-methoxyphenyl)methoxy]-2-nitrobenzene
CID 10661416

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene?
The IUPAC name of 1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene (CID 43350426) is 1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene.
What is the SMILES notation for 1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene?
The canonical SMILES for 1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene is O=[N+]([O-])c1cc(COc2cc(Cl)c(Cl)cc2Cl)ccc1Cl.
What is the InChIKey of 1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene?
The InChIKey is NGAMIGZMMGRZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl4NO3/c14-8-2-1-7(3-12(8)18(19)20)6-21-13-5-10(16)9(15)4-11(13)17/h1-5H,6H2.
What are the key properties of 1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene?
1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene has a molecular weight of 367.02 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene is sourced from PubChem (CID 43350426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).