[4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate

C19H21BrN2O3 — CID 71443458

IUPAC[4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate
SMILESCCCCOc1ccc(/N=N/c2ccc(OC(=O)CCBr)cc2)cc1
InChIInChI=1S/C19H21BrN2O3/c1-2-3-14-24-17-8-4-15(5-9-17)21-22-16-6-10-18(11-7-16)25-19(23)12-13-20/h4-11H,2-3,12-14H2,1H3/b22-21+
InChIKeyFZDMADQAPYSNIS-QURGRASLSA-N
MW405.29 g/mol
LogP5.97
Rot. Bonds9

About [4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate

[4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate (PubChem CID 71443458) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is [4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate.

Molecular Properties

Compound Name[4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate
PubChem CID71443458
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name[4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate
SMILESCCCCOc1ccc(/N=N/c2ccc(OC(=O)CCBr)cc2)cc1
InChIInChI=1S/C19H21BrN2O3/c1-2-3-14-24-17-8-4-15(5-9-17)21-22-16-6-10-18(11-7-16)25-19(23)12-13-20/h4-11H,2-3,12-14H2,1H3/b22-21+
InChIKeyFZDMADQAPYSNIS-QURGRASLSA-N
XLogP5.97
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.29
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
CID 132525733
[4-[(4-ethoxyphenyl)diazenyl]phenyl] nonanoate
CID 71364904
[4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate
CID 71414309
[4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate
CID 132609961
3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid
CID 177145662
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate
CID 102169469
[7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate
CID 101221648
[4-(bromomethyl)phenyl]-(4-butoxyphenyl)diazene
CID 101188432
[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
CID 71374793
bis(4-heptoxyphenyl)diazene
CID 13087198

Frequently Asked Questions

What is the IUPAC name of [4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate?
The IUPAC name of [4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate (CID 71443458) is [4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate.
What is the SMILES notation for [4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate?
The canonical SMILES for [4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate is CCCCOc1ccc(/N=N/c2ccc(OC(=O)CCBr)cc2)cc1.
What is the InChIKey of [4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate?
The InChIKey is FZDMADQAPYSNIS-QURGRASLSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-2-3-14-24-17-8-4-15(5-9-17)21-22-16-6-10-18(11-7-16)25-19(23)12-13-20/h4-11H,2-3,12-14H2,1H3/b22-21+.
What are the key properties of [4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate?
[4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate has a molecular weight of 405.29 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate is sourced from PubChem (CID 71443458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).