2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid

C20H23BrN2O3 — CID 102252256

IUPAC2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(/N=N/c2ccc(OCCCCCCBr)cc2)cc1
InChIInChI=1S/C20H23BrN2O3/c21-13-3-1-2-4-14-26-19-11-9-18(10-12-19)23-22-17-7-5-16(6-8-17)15-20(24)25/h5-12H,1-4,13-15H2,(H,24,25)/b23-22+
InChIKeyCMFJKSBEOUVKNM-GHVJWSGMSA-N
MW419.32 g/mol
LogP6.06
Rot. Bonds11

About 2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid

2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid (PubChem CID 102252256) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is 2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid
PubChem CID102252256
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(/N=N/c2ccc(OCCCCCCBr)cc2)cc1
InChIInChI=1S/C20H23BrN2O3/c21-13-3-1-2-4-14-26-19-11-9-18(10-12-19)23-22-17-7-5-16(6-8-17)15-20(24)25/h5-12H,1-4,13-15H2,(H,24,25)/b23-22+
InChIKeyCMFJKSBEOUVKNM-GHVJWSGMSA-N
XLogP6.06
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate
CID 139041792
[4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene
CID 102427562
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
(4-ethylphenyl)-[4-[6-[4-[(4-ethylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048956
[4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene
CID 10811152
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
4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
CID 86092221
[4-(3-bromopropoxy)phenyl]-(4-butylphenyl)diazene
CID 10643169

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid (CID 102252256) is 2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid is O=C(O)Cc1ccc(/N=N/c2ccc(OCCCCCCBr)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid?
The InChIKey is CMFJKSBEOUVKNM-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c21-13-3-1-2-4-14-26-19-11-9-18(10-12-19)23-22-17-7-5-16(6-8-17)15-20(24)25/h5-12H,1-4,13-15H2,(H,24,25)/b23-22+.
What are the key properties of 2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid?
2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid has a molecular weight of 419.32 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid is sourced from PubChem (CID 102252256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).