ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate

C24H31N3O3 — CID 136745238

IUPACethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate
SMILESCCCCCCCC/N=C/c1cc(/N=N/c2ccc(C(=O)OCC)cc2)ccc1O
InChIInChI=1S/C24H31N3O3/c1-3-5-6-7-8-9-16-25-18-20-17-22(14-15-23(20)28)27-26-21-12-10-19(11-13-21)24(29)30-4-2/h10-15,17-18,28H,3-9,16H2,1-2H3/b25-18+,27-26+
InChIKeyIOUYRYKADSXPBK-KSVDJQIDSA-N
MW409.53 g/mol
LogP6.76
Rot. Bonds12

About ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate

ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate (PubChem CID 136745238) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate
PubChem CID136745238
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Nameethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate
SMILESCCCCCCCC/N=C/c1cc(/N=N/c2ccc(C(=O)OCC)cc2)ccc1O
InChIInChI=1S/C24H31N3O3/c1-3-5-6-7-8-9-16-25-18-20-17-22(14-15-23(20)28)27-26-21-12-10-19(11-13-21)24(29)30-4-2/h10-15,17-18,28H,3-9,16H2,1-2H3/b25-18+,27-26+
InChIKeyIOUYRYKADSXPBK-KSVDJQIDSA-N
XLogP6.76
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.76
H-Bond Donors ≤ 51
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
CID 136777660
butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
CID 136778125
butyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794477
4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol
CID 136883501
4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol
CID 136671644
2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol
CID 136916194
ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794468
4-fluoro-2-(pentyliminomethyl)phenol
CID 144549323
ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate
CID 3578140
[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
CID 136721038
prop-2-enyl 4-hydroxy-3-[2-[(2-hydroxy-5-prop-2-enoxycarbonylphenyl)methylideneamino]ethyliminomethyl]benzoate
CID 136778163
2-(heptyliminomethyl)-4-nitrophenol
CID 4512182

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate?
The IUPAC name of ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate (CID 136745238) is ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate?
The canonical SMILES for ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate is CCCCCCCC/N=C/c1cc(/N=N/c2ccc(C(=O)OCC)cc2)ccc1O.
What is the InChIKey of ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate?
The InChIKey is IOUYRYKADSXPBK-KSVDJQIDSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-3-5-6-7-8-9-16-25-18-20-17-22(14-15-23(20)28)27-26-21-12-10-19(11-13-21)24(29)30-4-2/h10-15,17-18,28H,3-9,16H2,1-2H3/b25-18+,27-26+.
What are the key properties of ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate?
ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate has a molecular weight of 409.53 g/mol, XLogP of 6.76, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate is sourced from PubChem (CID 136745238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).