4-[(1E,6E)-7-[5-[(2,4-dichlorophenyl)methoxy]-2-nitrophenyl]hepta-1,6-dienyl]phenol

C26H23Cl2NO4 — CID 141206140

IUPAC4-[(1E,6E)-7-[5-[(2,4-dichlorophenyl)methoxy]-2-nitrophenyl]hepta-1,6-dienyl]phenol
SMILESO=[N+]([O-])c1ccc(OCc2ccc(Cl)cc2Cl)cc1/C=C/CCC/C=C/c1ccc(O)cc1
InChIInChI=1S/C26H23Cl2NO4/c27-22-11-10-21(25(28)17-22)18-33-24-14-15-26(29(31)32)20(16-24)7-5-3-1-2-4-6-19-8-12-23(30)13-9-19/h4-17,30H,1-3,18H2/b6-4+,7-5+
InChIKeyFJYCIXMKYAFTFS-YDFGWWAZSA-N
MW484.38 g/mol
LogP8.08
Rot. Bonds10

About 4-[(1E,6E)-7-[5-[(2,4-dichlorophenyl)methoxy]-2-nitrophenyl]hepta-1,6-dienyl]phenol

4-[(1E,6E)-7-[5-[(2,4-dichlorophenyl)methoxy]-2-nitrophenyl]hepta-1,6-dienyl]phenol (PubChem CID 141206140) has the molecular formula C26H23Cl2NO4 and a molecular weight of 484.38 g/mol. Its IUPAC name is 4-[(1E,6E)-7-[5-[(2,4-dichlorophenyl)methoxy]-2-nitrophenyl]hepta-1,6-dienyl]phenol.

Molecular Properties

Compound Name4-[(1E,6E)-7-[5-[(2,4-dichlorophenyl)methoxy]-2-nitrophenyl]hepta-1,6-dienyl]phenol
PubChem CID141206140
Molecular FormulaC26H23Cl2NO4
Molecular Weight484.38 g/mol
Exact Mass483.10
IUPAC Name4-[(1E,6E)-7-[5-[(2,4-dichlorophenyl)methoxy]-2-nitrophenyl]hepta-1,6-dienyl]phenol
SMILESO=[N+]([O-])c1ccc(OCc2ccc(Cl)cc2Cl)cc1/C=C/CCC/C=C/c1ccc(O)cc1
InChIInChI=1S/C26H23Cl2NO4/c27-22-11-10-21(25(28)17-22)18-33-24-14-15-26(29(31)32)20(16-24)7-5-3-1-2-4-6-19-8-12-23(30)13-9-19/h4-17,30H,1-3,18H2/b6-4+,7-5+
InChIKeyFJYCIXMKYAFTFS-YDFGWWAZSA-N
XLogP8.08
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 58.08
H-Bond Donors ≤ 51
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

4-[(4-chloro-2-nitrophenyl)methoxy]benzaldehyde
CID 60722601
3-[(5-chloro-2-nitrophenyl)methoxy]phenol
CID 79579722
1-[5-[(4-tert-butylphenyl)methoxy]-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107191
2-chloro-1-[(3-fluoro-4-nitrophenoxy)methyl]-4-methylbenzene
CID 106870898
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126103139
[4-[(5-chloro-2-nitrophenyl)methoxy]phenyl]methanol
CID 79214399
2-chloro-4-[(5-chloro-2-nitrophenyl)methoxy]benzonitrile
CID 102724066
4-[(2,4-dichlorophenyl)methoxy]-2-hydroxy-5-nitrobenzoic acid
CID 91687263
3-chloro-4-[(4-hydroxyphenoxy)methyl]phenol
CID 117219716
2,4-bis[(2,4-dichlorophenyl)methoxy]benzaldehyde
CID 4767083
1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107021
5-[(4-chloro-2-nitrophenyl)methoxy]pyridine-2-carbaldehyde
CID 79794595

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,6E)-7-[5-[(2,4-dichlorophenyl)methoxy]-2-nitrophenyl]hepta-1,6-dienyl]phenol?
The IUPAC name of 4-[(1E,6E)-7-[5-[(2,4-dichlorophenyl)methoxy]-2-nitrophenyl]hepta-1,6-dienyl]phenol (CID 141206140) is 4-[(1E,6E)-7-[5-[(2,4-dichlorophenyl)methoxy]-2-nitrophenyl]hepta-1,6-dienyl]phenol.
What is the SMILES notation for 4-[(1E,6E)-7-[5-[(2,4-dichlorophenyl)methoxy]-2-nitrophenyl]hepta-1,6-dienyl]phenol?
The canonical SMILES for 4-[(1E,6E)-7-[5-[(2,4-dichlorophenyl)methoxy]-2-nitrophenyl]hepta-1,6-dienyl]phenol is O=[N+]([O-])c1ccc(OCc2ccc(Cl)cc2Cl)cc1/C=C/CCC/C=C/c1ccc(O)cc1.
What is the InChIKey of 4-[(1E,6E)-7-[5-[(2,4-dichlorophenyl)methoxy]-2-nitrophenyl]hepta-1,6-dienyl]phenol?
The InChIKey is FJYCIXMKYAFTFS-YDFGWWAZSA-N. The full InChI is InChI=1S/C26H23Cl2NO4/c27-22-11-10-21(25(28)17-22)18-33-24-14-15-26(29(31)32)20(16-24)7-5-3-1-2-4-6-19-8-12-23(30)13-9-19/h4-17,30H,1-3,18H2/b6-4+,7-5+.
What are the key properties of 4-[(1E,6E)-7-[5-[(2,4-dichlorophenyl)methoxy]-2-nitrophenyl]hepta-1,6-dienyl]phenol?
4-[(1E,6E)-7-[5-[(2,4-dichlorophenyl)methoxy]-2-nitrophenyl]hepta-1,6-dienyl]phenol has a molecular weight of 484.38 g/mol, XLogP of 8.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,6E)-7-[5-[(2,4-dichlorophenyl)methoxy]-2-nitrophenyl]hepta-1,6-dienyl]phenol is sourced from PubChem (CID 141206140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).