2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid

C23H29N3O4 — CID 70811461

IUPAC2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid
SMILESCCCCCCC(Oc1ccc(C(=O)c2ccc(/N=N/N(C)C)cc2)cc1)C(=O)O
InChIInChI=1S/C23H29N3O4/c1-4-5-6-7-8-21(23(28)29)30-20-15-11-18(12-16-20)22(27)17-9-13-19(14-10-17)24-25-26(2)3/h9-16,21H,4-8H2,1-3H3,(H,28,29)/b25-24+
InChIKeyTYLWICPGCLZFAC-OCOZRVBESA-N
MW411.50 g/mol
LogP5.28
Rot. Bonds12

About 2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid

2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid (PubChem CID 70811461) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid.

Molecular Properties

Compound Name2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid
PubChem CID70811461
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid
SMILESCCCCCCC(Oc1ccc(C(=O)c2ccc(/N=N/N(C)C)cc2)cc1)C(=O)O
InChIInChI=1S/C23H29N3O4/c1-4-5-6-7-8-21(23(28)29)30-20-15-11-18(12-16-20)22(27)17-9-13-19(14-10-17)24-25-26(2)3/h9-16,21H,4-8H2,1-3H3,(H,28,29)/b25-24+
InChIKeyTYLWICPGCLZFAC-OCOZRVBESA-N
XLogP5.28
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1-carboxydecoxy)benzoic acid
CID 23304106
2-(4-hexanoylphenoxy)decanoic acid
CID 56969633
potassium 2-phenoxyundecanoate
CID 70350230
sodium 2-phenoxyoctadecanoate
CID 141463853
(2R)-2-phenoxyhexanoic acid
CID 71401043
2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid
CID 19070378
2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid
CID 58071579
(2R)-2-(4-propan-2-ylphenoxy)hexanoic acid
CID 124564856
2-(4-heptylsulfanylphenoxy)decanoate
CID 140615247
2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid
CID 54239066
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336
ethyl 2-phenoxydecanoate
CID 101000092

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid?
The IUPAC name of 2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid (CID 70811461) is 2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid.
What is the SMILES notation for 2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid?
The canonical SMILES for 2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid is CCCCCCC(Oc1ccc(C(=O)c2ccc(/N=N/N(C)C)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid?
The InChIKey is TYLWICPGCLZFAC-OCOZRVBESA-N. The full InChI is InChI=1S/C23H29N3O4/c1-4-5-6-7-8-21(23(28)29)30-20-15-11-18(12-16-20)22(27)17-9-13-19(14-10-17)24-25-26(2)3/h9-16,21H,4-8H2,1-3H3,(H,28,29)/b25-24+.
What are the key properties of 2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid?
2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid has a molecular weight of 411.50 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid is sourced from PubChem (CID 70811461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).