1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol

C20H28N2O2 — CID 70173104

IUPAC1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCOC1(O)C=CC(/N=N/c2ccccc2)=CC1
InChIInChI=1S/C20H28N2O2/c1-2-3-4-5-6-10-17-24-20(23)15-13-19(14-16-20)22-21-18-11-8-7-9-12-18/h7-9,11-15,23H,2-6,10,16-17H2,1H3/b22-21+
InChIKeyQXHUUMDLOVFKLI-QURGRASLSA-N
MW328.46 g/mol
LogP5.68
Rot. Bonds10

About 1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol

1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol (PubChem CID 70173104) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol
PubChem CID70173104
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCOC1(O)C=CC(/N=N/c2ccccc2)=CC1
InChIInChI=1S/C20H28N2O2/c1-2-3-4-5-6-10-17-24-20(23)15-13-19(14-16-20)22-21-18-11-8-7-9-12-18/h7-9,11-15,23H,2-6,10,16-17H2,1H3/b22-21+
InChIKeyQXHUUMDLOVFKLI-QURGRASLSA-N
XLogP5.68
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.46
LogP ≤ 55.68
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4-butyl-4-nitrocyclohexa-1,5-dien-1-yl)-phenyldiazene
CID 175213041
1-butyl-N-methyl-N-(2-methylheptan-2-yloxy)-4-phenyldiazenylcyclohexa-2,4-dien-1-amine
CID 174814941
octoxy(phenyl)diazene
CID 19023895
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
1-hexoxy-5-(2-phenylphenyl)cyclohexa-2,4-dien-1-ol
CID 67942873
5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
N-(4-butoxy-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
CID 70389547
phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone
CID 23069385
(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 174951146
undecyl N-(4-phenyldiazenylphenyl)carbamate
CID 523158
(1-pentoxycyclohexa-2,4-dien-1-yl)benzene
CID 154489063
hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate
CID 175028029

Frequently Asked Questions

What is the IUPAC name of 1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol (CID 70173104) is 1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol is CCCCCCCCOC1(O)C=CC(/N=N/c2ccccc2)=CC1.
What is the InChIKey of 1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol?
The InChIKey is QXHUUMDLOVFKLI-QURGRASLSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-2-3-4-5-6-10-17-24-20(23)15-13-19(14-16-20)22-21-18-11-8-7-9-12-18/h7-9,11-15,23H,2-6,10,16-17H2,1H3/b22-21+.
What are the key properties of 1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol?
1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol has a molecular weight of 328.46 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 70173104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).