methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate

C38H42Br2N4O6 — CID 139041792

IUPACmethyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2ccc(OCCCCCBr)cc2)cc1.COC(=O)c1ccc(/N=N/c2ccc(OCCCCCBr)cc2)cc1
InChIInChI=1S/2C19H21BrN2O3/c2*1-24-19(23)15-5-7-16(8-6-15)21-22-17-9-11-18(12-10-17)25-14-4-2-3-13-20/h2*5-12H,2-4,13-14H2,1H3/b2*22-21+
InChIKeyUYMUUHDBTSZSPO-RWJKMDAXSA-N
MW810.58 g/mol
LogP11.67
Rot. Bonds18

About methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate

methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate (PubChem CID 139041792) has the molecular formula C38H42Br2N4O6 and a molecular weight of 810.58 g/mol. Its IUPAC name is methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate
PubChem CID139041792
Molecular FormulaC38H42Br2N4O6
Molecular Weight810.58 g/mol
Exact Mass808.15
IUPAC Namemethyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2ccc(OCCCCCBr)cc2)cc1.COC(=O)c1ccc(/N=N/c2ccc(OCCCCCBr)cc2)cc1
InChIInChI=1S/2C19H21BrN2O3/c2*1-24-19(23)15-5-7-16(8-6-15)21-22-17-9-11-18(12-10-17)25-14-4-2-3-13-20/h2*5-12H,2-4,13-14H2,1H3/b2*22-21+
InChIKeyUYMUUHDBTSZSPO-RWJKMDAXSA-N
XLogP11.67
TPSA120.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.58
LogP ≤ 511.67
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
CID 20615391
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid
CID 102252256
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate
CID 102033956
[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate
CID 100997085
[4-(3-bromopropoxy)phenyl]-(4-methoxyphenyl)diazene
CID 86177503
1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate
CID 160879823
methyl 4-[3-(diethylamino)propoxy]benzoate
CID 18508138
methyl 11-(4-phenyldiazenylphenoxy)undecanoate
CID 151541407
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate?
The IUPAC name of methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate (CID 139041792) is methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate?
The canonical SMILES for methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate is COC(=O)c1ccc(/N=N/c2ccc(OCCCCCBr)cc2)cc1.COC(=O)c1ccc(/N=N/c2ccc(OCCCCCBr)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate?
The InChIKey is UYMUUHDBTSZSPO-RWJKMDAXSA-N. The full InChI is InChI=1S/2C19H21BrN2O3/c2*1-24-19(23)15-5-7-16(8-6-15)21-22-17-9-11-18(12-10-17)25-14-4-2-3-13-20/h2*5-12H,2-4,13-14H2,1H3/b2*22-21+.
What are the key properties of methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate?
methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate has a molecular weight of 810.58 g/mol, XLogP of 11.67, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate is sourced from PubChem (CID 139041792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).