2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene

C17H18ClNO4 — CID 135019689

IUPAC2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene
SMILESCc1ccc(OCCCOc2ccc([N+](=O)[O-])c(CCl)c2)cc1
InChIInChI=1S/C17H18ClNO4/c1-13-3-5-15(6-4-13)22-9-2-10-23-16-7-8-17(19(20)21)14(11-16)12-18/h3-8,11H,2,9-10,12H2,1H3
InChIKeyLFBRGTYKMWQYRJ-UHFFFAOYSA-N
MW335.79 g/mol
LogP4.49
Rot. Bonds8

About 2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene

2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene (PubChem CID 135019689) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is 2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene.

Molecular Properties

Compound Name2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene
PubChem CID135019689
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene
SMILESCc1ccc(OCCCOc2ccc([N+](=O)[O-])c(CCl)c2)cc1
InChIInChI=1S/C17H18ClNO4/c1-13-3-5-15(6-4-13)22-9-2-10-23-16-7-8-17(19(20)21)14(11-16)12-18/h3-8,11H,2,9-10,12H2,1H3
InChIKeyLFBRGTYKMWQYRJ-UHFFFAOYSA-N
XLogP4.49
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol
CID 135019688
2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene
CID 114057920
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
CID 55327751
4-methyl-2-[(5-methyl-2-nitrophenyl)methoxymethyl]-1-nitrobenzene
CID 150905300
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
CID 29015276
1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene
CID 66222024
1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium
CID 7381403
3-(chloromethyl)-4-nitrophenol
CID 15065078
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene?
The IUPAC name of 2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene (CID 135019689) is 2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene.
What is the SMILES notation for 2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene?
The canonical SMILES for 2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene is Cc1ccc(OCCCOc2ccc([N+](=O)[O-])c(CCl)c2)cc1.
What is the InChIKey of 2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene?
The InChIKey is LFBRGTYKMWQYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-13-3-5-15(6-4-13)22-9-2-10-23-16-7-8-17(19(20)21)14(11-16)12-18/h3-8,11H,2,9-10,12H2,1H3.
What are the key properties of 2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene?
2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene has a molecular weight of 335.79 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene is sourced from PubChem (CID 135019689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).