butyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate

C18H18N2O4 — CID 136794477

IUPACbutyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
SMILESCCCCOC(=O)c1ccc(/N=N/c2ccc(O)c(C=O)c2)cc1
InChIInChI=1S/C18H18N2O4/c1-2-3-10-24-18(23)13-4-6-15(7-5-13)19-20-16-8-9-17(22)14(11-16)12-21/h4-9,11-12,22H,2-3,10H2,1H3/b20-19+
InChIKeyNSBTXJUYQPMABK-FMQUCBEESA-N
MW326.35 g/mol
LogP4.58
Rot. Bonds7

About butyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate

butyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate (PubChem CID 136794477) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is butyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Namebutyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
PubChem CID136794477
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namebutyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
SMILESCCCCOC(=O)c1ccc(/N=N/c2ccc(O)c(C=O)c2)cc1
InChIInChI=1S/C18H18N2O4/c1-2-3-10-24-18(23)13-4-6-15(7-5-13)19-20-16-8-9-17(22)14(11-16)12-21/h4-9,11-12,22H,2-3,10H2,1H3/b20-19+
InChIKeyNSBTXJUYQPMABK-FMQUCBEESA-N
XLogP4.58
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794481
ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794468
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate
CID 136745238
butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
CID 136778125
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
pentyl 4-isocyanatobenzoate
CID 169354455
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 129101711
pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244989
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate?
The IUPAC name of butyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate (CID 136794477) is butyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate.
What is the SMILES notation for butyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate?
The canonical SMILES for butyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate is CCCCOC(=O)c1ccc(/N=N/c2ccc(O)c(C=O)c2)cc1.
What is the InChIKey of butyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate?
The InChIKey is NSBTXJUYQPMABK-FMQUCBEESA-N. The full InChI is InChI=1S/C18H18N2O4/c1-2-3-10-24-18(23)13-4-6-15(7-5-13)19-20-16-8-9-17(22)14(11-16)12-21/h4-9,11-12,22H,2-3,10H2,1H3/b20-19+.
What are the key properties of butyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate?
butyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate has a molecular weight of 326.35 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 136794477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).