(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate

C44H50N2O8 — CID 102212815

IUPAC(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(/N=N/c3ccc(C(=O)Oc4ccc(OCCCCCCCC)ccc4=O)cc3)cc2)c(=O)cc1
InChIInChI=1S/C44H50N2O8/c1-3-5-7-9-11-13-31-51-37-23-27-39(47)41(29-25-37)53-43(49)33-15-19-35(20-16-33)45-46-36-21-17-34(18-22-36)44(50)54-42-30-26-38(24-28-40(42)48)52-32-14-12-10-8-6-4-2/h15-30H,3-14,31-32H2,1-2H3/b46-45+
InChIKeyWMPPSMYOZQYDKP-XVIFHXHVSA-N
MW734.89 g/mol
LogP10.74
Rot. Bonds22

About (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate

(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate (PubChem CID 102212815) has the molecular formula C44H50N2O8 and a molecular weight of 734.89 g/mol. Its IUPAC name is (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate.

Molecular Properties

Compound Name(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate
PubChem CID102212815
Molecular FormulaC44H50N2O8
Molecular Weight734.89 g/mol
Exact Mass734.36
IUPAC Name(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(/N=N/c3ccc(C(=O)Oc4ccc(OCCCCCCCC)ccc4=O)cc3)cc2)c(=O)cc1
InChIInChI=1S/C44H50N2O8/c1-3-5-7-9-11-13-31-51-37-23-27-39(47)41(29-25-37)53-43(49)33-15-19-35(20-16-33)45-46-36-21-17-34(18-22-36)44(50)54-42-30-26-38(24-28-40(42)48)52-32-14-12-10-8-6-4-2/h15-30H,3-14,31-32H2,1-2H3/b46-45+
InChIKeyWMPPSMYOZQYDKP-XVIFHXHVSA-N
XLogP10.74
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.89
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

(4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate
CID 14342883
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate
CID 101221648
[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate
CID 102265288
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128
[4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate
CID 102572532
[4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate
CID 101121530
(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate
CID 101121540
(4-hexoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate
CID 101121539
[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate
CID 132573524

Frequently Asked Questions

What is the IUPAC name of (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate?
The IUPAC name of (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate (CID 102212815) is (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate.
What is the SMILES notation for (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate?
The canonical SMILES for (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate is CCCCCCCCOc1ccc(OC(=O)c2ccc(/N=N/c3ccc(C(=O)Oc4ccc(OCCCCCCCC)ccc4=O)cc3)cc2)c(=O)cc1.
What is the InChIKey of (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate?
The InChIKey is WMPPSMYOZQYDKP-XVIFHXHVSA-N. The full InChI is InChI=1S/C44H50N2O8/c1-3-5-7-9-11-13-31-51-37-23-27-39(47)41(29-25-37)53-43(49)33-15-19-35(20-16-33)45-46-36-21-17-34(18-22-36)44(50)54-42-30-26-38(24-28-40(42)48)52-32-14-12-10-8-6-4-2/h15-30H,3-14,31-32H2,1-2H3/b46-45+.
What are the key properties of (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate?
(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate has a molecular weight of 734.89 g/mol, XLogP of 10.74, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate is sourced from PubChem (CID 102212815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).