1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene

C20H14Cl3NO4 — CID 10320941

IUPAC1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene
SMILESCOc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H14Cl3NO4/c1-27-19-7-6-16(9-13(19)8-12-2-4-14(21)5-3-12)28-20-17(22)10-15(24(25)26)11-18(20)23/h2-7,9-11H,8H2,1H3
InChIKeyKNMXLQKHXWNHKK-UHFFFAOYSA-N
MW438.69 g/mol
LogP6.95
Rot. Bonds6

About 1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene

1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene (PubChem CID 10320941) has the molecular formula C20H14Cl3NO4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene.

Molecular Properties

Compound Name1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene
PubChem CID10320941
Molecular FormulaC20H14Cl3NO4
Molecular Weight438.69 g/mol
Exact Mass437.00
IUPAC Name1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene
SMILESCOc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H14Cl3NO4/c1-27-19-7-6-16(9-13(19)8-12-2-4-14(21)5-3-12)28-20-17(22)10-15(24(25)26)11-18(20)23/h2-7,9-11H,8H2,1H3
InChIKeyKNMXLQKHXWNHKK-UHFFFAOYSA-N
XLogP6.95
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 56.95
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

5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride
CID 15541442
2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 25180784
5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid
CID 22344879
4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline
CID 129199019
2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891272
2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891273
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
1-(4-chlorophenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylmethanamine
CID 26515521
4-(2,6-dichloro-4-nitrophenoxy)-5-[(4-methoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine
CID 91466610
1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene
CID 63565721
2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088251
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene?
The IUPAC name of 1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene (CID 10320941) is 1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene.
What is the SMILES notation for 1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene?
The canonical SMILES for 1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene is COc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1Cc1ccc(Cl)cc1.
What is the InChIKey of 1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene?
The InChIKey is KNMXLQKHXWNHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3NO4/c1-27-19-7-6-16(9-13(19)8-12-2-4-14(21)5-3-12)28-20-17(22)10-15(24(25)26)11-18(20)23/h2-7,9-11H,8H2,1H3.
What are the key properties of 1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene?
1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene has a molecular weight of 438.69 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene is sourced from PubChem (CID 10320941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).