4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde

C22H34ClNO9 — CID 129012683

IUPAC4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OCCOCCOCCOCCOCCCCCCCl
InChIInChI=1S/C22H34ClNO9/c1-28-21-16-19(18-25)20(24(26)27)17-22(21)33-15-14-32-13-12-31-11-10-30-9-8-29-7-5-3-2-4-6-23/h16-18H,2-15H2,1H3
InChIKeyAEWKSRBRCFPCPU-UHFFFAOYSA-N
MW491.97 g/mol
LogP3.66
Rot. Bonds22

About 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde

4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde (PubChem CID 129012683) has the molecular formula C22H34ClNO9 and a molecular weight of 491.97 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde
PubChem CID129012683
Molecular FormulaC22H34ClNO9
Molecular Weight491.97 g/mol
Exact Mass491.19
IUPAC Name4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OCCOCCOCCOCCOCCCCCCCl
InChIInChI=1S/C22H34ClNO9/c1-28-21-16-19(18-25)20(24(26)27)17-22(21)33-15-14-32-13-12-31-11-10-30-9-8-29-7-5-3-2-4-6-23/h16-18H,2-15H2,1H3
InChIKeyAEWKSRBRCFPCPU-UHFFFAOYSA-N
XLogP3.66
TPSA115.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.97
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603
5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
CID 145400075
5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
CID 25051843
6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
CID 18008793
4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
CID 90421178
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319
5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde
CID 43311639
4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde
CID 63905654
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615
4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252970

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde?
The IUPAC name of 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde (CID 129012683) is 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde.
What is the SMILES notation for 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde?
The canonical SMILES for 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde is COc1cc(C=O)c([N+](=O)[O-])cc1OCCOCCOCCOCCOCCCCCCCl.
What is the InChIKey of 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde?
The InChIKey is AEWKSRBRCFPCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClNO9/c1-28-21-16-19(18-25)20(24(26)27)17-22(21)33-15-14-32-13-12-31-11-10-30-9-8-29-7-5-3-2-4-6-23/h16-18H,2-15H2,1H3.
What are the key properties of 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde?
4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde has a molecular weight of 491.97 g/mol, XLogP of 3.66, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde is sourced from PubChem (CID 129012683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).