4-[[4-(8-carboxynon-7-enoxy)phenyl]diazenyl]benzoic acid

C23H26N2O5 — CID 173048561

IUPAC4-[[4-(8-carboxynon-7-enoxy)phenyl]diazenyl]benzoic acid
SMILESCC(=CCCCCCCOc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1)C(=O)O
InChIInChI=1S/C23H26N2O5/c1-17(22(26)27)7-5-3-2-4-6-16-30-21-14-12-20(13-15-21)25-24-19-10-8-18(9-11-19)23(28)29/h7-15H,2-6,16H2,1H3,(H,26,27)(H,28,29)/b17-7?,25-24+
InChIKeyJEPNIXWODOZNBJ-PVQJGDCPSA-N
MW410.47 g/mol
LogP6.16
Rot. Bonds12

About 4-[[4-(8-carboxynon-7-enoxy)phenyl]diazenyl]benzoic acid

4-[[4-(8-carboxynon-7-enoxy)phenyl]diazenyl]benzoic acid (PubChem CID 173048561) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[[4-(8-carboxynon-7-enoxy)phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(8-carboxynon-7-enoxy)phenyl]diazenyl]benzoic acid
PubChem CID173048561
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name4-[[4-(8-carboxynon-7-enoxy)phenyl]diazenyl]benzoic acid
SMILESCC(=CCCCCCCOc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1)C(=O)O
InChIInChI=1S/C23H26N2O5/c1-17(22(26)27)7-5-3-2-4-6-16-30-21-14-12-20(13-15-21)25-24-19-10-8-18(9-11-19)23(28)29/h7-15H,2-6,16H2,1H3,(H,26,27)(H,28,29)/b17-7?,25-24+
InChIKeyJEPNIXWODOZNBJ-PVQJGDCPSA-N
XLogP6.16
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-hex-5-enoxyphenyl)diazenyl]benzoic acid
CID 102225423
(E)-2-methyl-9-phenoxynon-2-enoic acid
CID 118914903
4-(16-oxohexadecoxy)benzoic acid
CID 87286293
methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate
CID 139041792
1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone
CID 132517146
ethane;4-octoxybenzoic acid
CID 144740890
4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
CID 43836038
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid
CID 142737188
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexan-1-ol
CID 44604101
10-[4-[[4-(10-hydroxydecoxy)phenyl]diazenyl]phenoxy]decan-1-ol
CID 100941913

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(8-carboxynon-7-enoxy)phenyl]diazenyl]benzoic acid?
The IUPAC name of 4-[[4-(8-carboxynon-7-enoxy)phenyl]diazenyl]benzoic acid (CID 173048561) is 4-[[4-(8-carboxynon-7-enoxy)phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[4-(8-carboxynon-7-enoxy)phenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[4-(8-carboxynon-7-enoxy)phenyl]diazenyl]benzoic acid is CC(=CCCCCCCOc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1)C(=O)O.
What is the InChIKey of 4-[[4-(8-carboxynon-7-enoxy)phenyl]diazenyl]benzoic acid?
The InChIKey is JEPNIXWODOZNBJ-PVQJGDCPSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-17(22(26)27)7-5-3-2-4-6-16-30-21-14-12-20(13-15-21)25-24-19-10-8-18(9-11-19)23(28)29/h7-15H,2-6,16H2,1H3,(H,26,27)(H,28,29)/b17-7?,25-24+.
What are the key properties of 4-[[4-(8-carboxynon-7-enoxy)phenyl]diazenyl]benzoic acid?
4-[[4-(8-carboxynon-7-enoxy)phenyl]diazenyl]benzoic acid has a molecular weight of 410.47 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(8-carboxynon-7-enoxy)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 173048561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).