[1-[1-[1-(1-acetyloxycyclohexa-2,4-dien-1-yl)ethyldiazenyl]ethyl]cyclohexa-2,4-dien-1-yl] acetate

C20H26N2O4 — CID 70023797

IUPAC[1-[1-[1-(1-acetyloxycyclohexa-2,4-dien-1-yl)ethyldiazenyl]ethyl]cyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)OC1(C(C)/N=N/C(C)C2(OC(C)=O)C=CC=CC2)C=CC=CC1
InChIInChI=1S/C20H26N2O4/c1-15(19(25-17(3)23)11-7-5-8-12-19)21-22-16(2)20(26-18(4)24)13-9-6-10-14-20/h5-11,13,15-16H,12,14H2,1-4H3/b22-21+
InChIKeyPYZIOLJNTYHCCZ-QURGRASLSA-N
MW358.44 g/mol
LogP3.85
Rot. Bonds6

About [1-[1-[1-(1-acetyloxycyclohexa-2,4-dien-1-yl)ethyldiazenyl]ethyl]cyclohexa-2,4-dien-1-yl] acetate

[1-[1-[1-(1-acetyloxycyclohexa-2,4-dien-1-yl)ethyldiazenyl]ethyl]cyclohexa-2,4-dien-1-yl] acetate (PubChem CID 70023797) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is [1-[1-[1-(1-acetyloxycyclohexa-2,4-dien-1-yl)ethyldiazenyl]ethyl]cyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[1-[1-[1-(1-acetyloxycyclohexa-2,4-dien-1-yl)ethyldiazenyl]ethyl]cyclohexa-2,4-dien-1-yl] acetate
PubChem CID70023797
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name[1-[1-[1-(1-acetyloxycyclohexa-2,4-dien-1-yl)ethyldiazenyl]ethyl]cyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)OC1(C(C)/N=N/C(C)C2(OC(C)=O)C=CC=CC2)C=CC=CC1
InChIInChI=1S/C20H26N2O4/c1-15(19(25-17(3)23)11-7-5-8-12-19)21-22-16(2)20(26-18(4)24)13-9-6-10-14-20/h5-11,13,15-16H,12,14H2,1-4H3/b22-21+
InChIKeyPYZIOLJNTYHCCZ-QURGRASLSA-N
XLogP3.85
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[1-(1-acetyloxycyclohexa-2,4-dien-1-yl)ethyldiazenyl]ethyl]cyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [1-[1-[1-(1-acetyloxycyclohexa-2,4-dien-1-yl)ethyldiazenyl]ethyl]cyclohexa-2,4-dien-1-yl] acetate (CID 70023797) is [1-[1-[1-(1-acetyloxycyclohexa-2,4-dien-1-yl)ethyldiazenyl]ethyl]cyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [1-[1-[1-(1-acetyloxycyclohexa-2,4-dien-1-yl)ethyldiazenyl]ethyl]cyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [1-[1-[1-(1-acetyloxycyclohexa-2,4-dien-1-yl)ethyldiazenyl]ethyl]cyclohexa-2,4-dien-1-yl] acetate is CC(=O)OC1(C(C)/N=N/C(C)C2(OC(C)=O)C=CC=CC2)C=CC=CC1.
What is the InChIKey of [1-[1-[1-(1-acetyloxycyclohexa-2,4-dien-1-yl)ethyldiazenyl]ethyl]cyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is PYZIOLJNTYHCCZ-QURGRASLSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-15(19(25-17(3)23)11-7-5-8-12-19)21-22-16(2)20(26-18(4)24)13-9-6-10-14-20/h5-11,13,15-16H,12,14H2,1-4H3/b22-21+.
What are the key properties of [1-[1-[1-(1-acetyloxycyclohexa-2,4-dien-1-yl)ethyldiazenyl]ethyl]cyclohexa-2,4-dien-1-yl] acetate?
[1-[1-[1-(1-acetyloxycyclohexa-2,4-dien-1-yl)ethyldiazenyl]ethyl]cyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 358.44 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[1-(1-acetyloxycyclohexa-2,4-dien-1-yl)ethyldiazenyl]ethyl]cyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 70023797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).