[7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate

C28H38N2O4 — CID 101221648

IUPAC[7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(OCCCCC)cc2)ccc1=O
InChIInChI=1S/C28H38N2O4/c1-3-5-7-8-9-10-11-13-28(32)34-27-21-17-24(16-20-26(27)31)30-29-23-14-18-25(19-15-23)33-22-12-6-4-2/h14-21H,3-13,22H2,1-2H3/b30-29+
InChIKeyGYQOCLBFOXNDHN-QVIHXGFCSA-N
MW466.62 g/mol
LogP8.08
Rot. Bonds16

About [7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate

[7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate (PubChem CID 101221648) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is [7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate.

Molecular Properties

Compound Name[7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate
PubChem CID101221648
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name[7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(OCCCCC)cc2)ccc1=O
InChIInChI=1S/C28H38N2O4/c1-3-5-7-8-9-10-11-13-28(32)34-27-21-17-24(16-20-26(27)31)30-29-23-14-18-25(19-15-23)33-22-12-6-4-2/h14-21H,3-13,22H2,1-2H3/b30-29+
InChIKeyGYQOCLBFOXNDHN-QVIHXGFCSA-N
XLogP8.08
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) octanoate
CID 14985204
[7-oxo-4-[4-oxo-4-(7-oxo-4-pentadecoxycyclohepta-1,3,5-trien-1-yl)oxybutoxy]cyclohepta-1,3,5-trien-1-yl] dodecanoate
CID 101189622
bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
CID 132525733
(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
hexyl 4-[(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzoate
CID 101221673
(5-oxo-4-tetradecanoyloxycyclohepta-1,3,6-trien-1-yl) octadecanoate
CID 102016164
bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate
CID 101359664
[4-[(4-ethoxyphenyl)diazenyl]phenyl] nonanoate
CID 71364904
[4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate
CID 71414309
[4-(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] dodecanoate
CID 101140709
(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653

Frequently Asked Questions

What is the IUPAC name of [7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate?
The IUPAC name of [7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate (CID 101221648) is [7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate.
What is the SMILES notation for [7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate?
The canonical SMILES for [7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate is CCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(OCCCCC)cc2)ccc1=O.
What is the InChIKey of [7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate?
The InChIKey is GYQOCLBFOXNDHN-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-3-5-7-8-9-10-11-13-28(32)34-27-21-17-24(16-20-26(27)31)30-29-23-14-18-25(19-15-23)33-22-12-6-4-2/h14-21H,3-13,22H2,1-2H3/b30-29+.
What are the key properties of [7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate?
[7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate has a molecular weight of 466.62 g/mol, XLogP of 8.08, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate is sourced from PubChem (CID 101221648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).