2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene

C14H11Cl2NO4 — CID 102702832

IUPAC2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene
SMILESCOc1ccc([N+](=O)[O-])c(Oc2ccc(Cl)cc2CCl)c1
InChIInChI=1S/C14H11Cl2NO4/c1-20-11-3-4-12(17(18)19)14(7-11)21-13-5-2-10(16)6-9(13)8-15/h2-7H,8H2,1H3
InChIKeyUFNMYOOTPURLSW-UHFFFAOYSA-N
MW328.15 g/mol
LogP4.79
Rot. Bonds5

About 2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene

2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene (PubChem CID 102702832) has the molecular formula C14H11Cl2NO4 and a molecular weight of 328.15 g/mol. Its IUPAC name is 2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene.

Molecular Properties

Compound Name2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene
PubChem CID102702832
Molecular FormulaC14H11Cl2NO4
Molecular Weight328.15 g/mol
Exact Mass327.01
IUPAC Name2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene
SMILESCOc1ccc([N+](=O)[O-])c(Oc2ccc(Cl)cc2CCl)c1
InChIInChI=1S/C14H11Cl2NO4/c1-20-11-3-4-12(17(18)19)14(7-11)21-13-5-2-10(16)6-9(13)8-15/h2-7H,8H2,1H3
InChIKeyUFNMYOOTPURLSW-UHFFFAOYSA-N
XLogP4.79
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 54.79
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'}

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Related Compounds

[5-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanol
CID 114846138
2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid
CID 14489875
1-[2-(5-methoxy-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 102702889
2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene
CID 61031561
[4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine
CID 114856709
[2-(5-chloro-2-nitrophenoxy)phenyl]methanol
CID 62304673
4-(4-chloro-2-fluorophenoxy)-2-methoxy-1-nitrobenzene
CID 131877853
4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine
CID 107089340
2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene
CID 114847061
[3-fluoro-4-(5-methoxy-2-nitrophenoxy)phenyl]methanamine
CID 102702881
2-(2,4-dibromophenoxy)-4-methoxy-1-nitrobenzene
CID 18406541
3-methoxy-4-(5-methoxy-2-nitrophenoxy)phenol
CID 163522418

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene?
The IUPAC name of 2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene (CID 102702832) is 2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene.
What is the SMILES notation for 2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene?
The canonical SMILES for 2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene is COc1ccc([N+](=O)[O-])c(Oc2ccc(Cl)cc2CCl)c1.
What is the InChIKey of 2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene?
The InChIKey is UFNMYOOTPURLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO4/c1-20-11-3-4-12(17(18)19)14(7-11)21-13-5-2-10(16)6-9(13)8-15/h2-7H,8H2,1H3.
What are the key properties of 2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene?
2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene has a molecular weight of 328.15 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene is sourced from PubChem (CID 102702832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).