1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene

C15H13Cl2NO4 — CID 57398735

IUPAC1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene
SMILESCc1ccc(OCCOc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13Cl2NO4/c1-10-2-4-15(13(8-10)18(19)20)22-7-6-21-14-5-3-11(16)9-12(14)17/h2-5,8-9H,6-7H2,1H3
InChIKeyAJEOGSBQKWOWOV-UHFFFAOYSA-N
MW342.18 g/mol
LogP4.67
Rot. Bonds6

About 1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene

1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene (PubChem CID 57398735) has the molecular formula C15H13Cl2NO4 and a molecular weight of 342.18 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene
PubChem CID57398735
Molecular FormulaC15H13Cl2NO4
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC Name1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene
SMILESCc1ccc(OCCOc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13Cl2NO4/c1-10-2-4-15(13(8-10)18(19)20)22-7-6-21-14-5-3-11(16)9-12(14)17/h2-5,8-9H,6-7H2,1H3
InChIKeyAJEOGSBQKWOWOV-UHFFFAOYSA-N
XLogP4.67
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
CID 2284208
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
4-chloro-1-[2-(4-methoxyphenoxy)ethoxy]-2-nitrobenzene
CID 7714405
4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine
CID 79245156
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid
CID 161317064
1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2285595
1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
CID 19270157
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene?
The IUPAC name of 1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene (CID 57398735) is 1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene is Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene?
The InChIKey is AJEOGSBQKWOWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO4/c1-10-2-4-15(13(8-10)18(19)20)22-7-6-21-14-5-3-11(16)9-12(14)17/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene?
1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene has a molecular weight of 342.18 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene is sourced from PubChem (CID 57398735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).