4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid

C29H42N2O4 — CID 132583239

IUPAC4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid
SMILESCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1OCCCCCCCC
InChIInChI=1S/C29H42N2O4/c1-3-5-7-9-11-13-21-34-27-20-19-26(23-28(27)35-22-14-12-10-8-6-4-2)31-30-25-17-15-24(16-18-25)29(32)33/h15-20,23H,3-14,21-22H2,1-2H3,(H,32,33)/b31-30+
InChIKeyTWHVCFVLZOIBQP-NVQSTNCTSA-N
MW482.67 g/mol
LogP9.28
Rot. Bonds19

About 4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid

4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid (PubChem CID 132583239) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is 4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid
PubChem CID132583239
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Name4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid
SMILESCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1OCCCCCCCC
InChIInChI=1S/C29H42N2O4/c1-3-5-7-9-11-13-21-34-27-20-19-26(23-28(27)35-22-14-12-10-8-6-4-2)31-30-25-17-15-24(16-18-25)29(32)33/h15-20,23H,3-14,21-22H2,1-2H3,(H,32,33)/b31-30+
InChIKeyTWHVCFVLZOIBQP-NVQSTNCTSA-N
XLogP9.28
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 59.28
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'}

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Related Compounds

3,4-di(tridecoxy)benzoic acid
CID 66940296
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
4-octoxy-3-undec-10-enoxybenzoic acid
CID 43833889
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
4-hexoxy-3-iodobenzoic acid
CID 44828901
2-octadecoxyterephthalic acid
CID 142668937
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
2-pentoxyterephthalic acid
CID 86182031
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid?
The IUPAC name of 4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid (CID 132583239) is 4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid.
What is the SMILES notation for 4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid?
The canonical SMILES for 4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid is CCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1OCCCCCCCC.
What is the InChIKey of 4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid?
The InChIKey is TWHVCFVLZOIBQP-NVQSTNCTSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-3-5-7-9-11-13-21-34-27-20-19-26(23-28(27)35-22-14-12-10-8-6-4-2)31-30-25-17-15-24(16-18-25)29(32)33/h15-20,23H,3-14,21-22H2,1-2H3,(H,32,33)/b31-30+.
What are the key properties of 4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid?
4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid has a molecular weight of 482.67 g/mol, XLogP of 9.28, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid is sourced from PubChem (CID 132583239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).