[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate

C37H50N2O3 — CID 102265288

IUPAC[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C)cc3)cc2C)cc1
InChIInChI=1S/C37H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-41-35-25-20-32(21-26-35)37(40)42-36-27-24-34(29-31(36)3)39-38-33-22-18-30(2)19-23-33/h18-27,29H,4-17,28H2,1-3H3/b39-38+
InChIKeyPXTKDYXSHBOQSW-YMZYAJTMSA-N
MW570.82 g/mol
LogP11.80
Rot. Bonds20

About [2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate

[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate (PubChem CID 102265288) has the molecular formula C37H50N2O3 and a molecular weight of 570.82 g/mol. Its IUPAC name is [2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate.

Molecular Properties

Compound Name[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate
PubChem CID102265288
Molecular FormulaC37H50N2O3
Molecular Weight570.82 g/mol
Exact Mass570.38
IUPAC Name[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C)cc3)cc2C)cc1
InChIInChI=1S/C37H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-41-35-25-20-32(21-26-35)37(40)42-36-27-24-34(29-31(36)3)39-38-33-22-18-30(2)19-23-33/h18-27,29H,4-17,28H2,1-3H3/b39-38+
InChIKeyPXTKDYXSHBOQSW-YMZYAJTMSA-N
XLogP11.80
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.82
LogP ≤ 511.80
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate
CID 102265286
[2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate
CID 101055798
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101111452
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
(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
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
[4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate
CID 102341638
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate?
The IUPAC name of [2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate (CID 102265288) is [2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate.
What is the SMILES notation for [2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate?
The canonical SMILES for [2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate is CCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C)cc3)cc2C)cc1.
What is the InChIKey of [2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate?
The InChIKey is PXTKDYXSHBOQSW-YMZYAJTMSA-N. The full InChI is InChI=1S/C37H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-41-35-25-20-32(21-26-35)37(40)42-36-27-24-34(29-31(36)3)39-38-33-22-18-30(2)19-23-33/h18-27,29H,4-17,28H2,1-3H3/b39-38+.
What are the key properties of [2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate?
[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate has a molecular weight of 570.82 g/mol, XLogP of 11.80, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate is sourced from PubChem (CID 102265288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).