2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene

C21H26ClNO4 — CID 5120254

IUPAC2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene
SMILESCCCCCCCOc1ccc([N+](=O)[O-])cc1COc1ccc(Cl)cc1C
InChIInChI=1S/C21H26ClNO4/c1-3-4-5-6-7-12-26-21-11-9-19(23(24)25)14-17(21)15-27-20-10-8-18(22)13-16(20)2/h8-11,13-14H,3-7,12,15H2,1-2H3
InChIKeySKUXRDVUSZMCGW-UHFFFAOYSA-N
MW391.90 g/mol
LogP6.48
Rot. Bonds11

About 2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene

2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene (PubChem CID 5120254) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene.

Molecular Properties

Compound Name2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene
PubChem CID5120254
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene
SMILESCCCCCCCOc1ccc([N+](=O)[O-])cc1COc1ccc(Cl)cc1C
InChIInChI=1S/C21H26ClNO4/c1-3-4-5-6-7-12-26-21-11-9-19(23(24)25)14-17(21)15-27-20-10-8-18(22)13-16(20)2/h8-11,13-14H,3-7,12,15H2,1-2H3
InChIKeySKUXRDVUSZMCGW-UHFFFAOYSA-N
XLogP6.48
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 56.48
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-heptoxy-2-(methoxymethyl)-4-nitrobenzene
CID 125465341
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
2-decoxy-5-nitrobenzaldehyde
CID 25058968
5-nitro-2-tetradecoxyphenol
CID 19747178
1-[(2-methoxy-5-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 60656948
2-(chloromethyl)-1-[(2,4-dichlorophenyl)methoxy]-4-nitrobenzene
CID 43473004
undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079
[2-[(5-chloro-2-fluorophenyl)methoxy]-5-nitrophenyl]methanamine
CID 103046384
2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide
CID 60578430

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene?
The IUPAC name of 2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene (CID 5120254) is 2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene.
What is the SMILES notation for 2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene?
The canonical SMILES for 2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene is CCCCCCCOc1ccc([N+](=O)[O-])cc1COc1ccc(Cl)cc1C.
What is the InChIKey of 2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene?
The InChIKey is SKUXRDVUSZMCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO4/c1-3-4-5-6-7-12-26-21-11-9-19(23(24)25)14-17(21)15-27-20-10-8-18(22)13-16(20)2/h8-11,13-14H,3-7,12,15H2,1-2H3.
What are the key properties of 2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene?
2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene has a molecular weight of 391.90 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene is sourced from PubChem (CID 5120254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).