[2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate

C35H28N4O5 — CID 88760353

IUPAC[2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2/N=N/c2ccc(/N=N/c3ccc(OC(=O)c4ccccc4)cc3C)cc2)c(C)c1
InChIInChI=1S/C35H28N4O5/c1-23-21-28(42-3)17-19-30(23)35(41)44-33-12-8-7-11-32(33)39-37-27-15-13-26(14-16-27)36-38-31-20-18-29(22-24(31)2)43-34(40)25-9-5-4-6-10-25/h4-22H,1-3H3/b38-36+,39-37+
InChIKeyXRVLTBFVWHUKHO-NFSGFYSESA-N
MW584.63 g/mol
LogP9.58
Rot. Bonds9

About [2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate

[2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate (PubChem CID 88760353) has the molecular formula C35H28N4O5 and a molecular weight of 584.63 g/mol. Its IUPAC name is [2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate.

Molecular Properties

Compound Name[2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate
PubChem CID88760353
Molecular FormulaC35H28N4O5
Molecular Weight584.63 g/mol
Exact Mass584.21
IUPAC Name[2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2/N=N/c2ccc(/N=N/c3ccc(OC(=O)c4ccccc4)cc3C)cc2)c(C)c1
InChIInChI=1S/C35H28N4O5/c1-23-21-28(42-3)17-19-30(23)35(41)44-33-12-8-7-11-32(33)39-37-27-15-13-26(14-16-27)36-38-31-20-18-29(22-24(31)2)43-34(40)25-9-5-4-6-10-25/h4-22H,1-3H3/b38-36+,39-37+
InChIKeyXRVLTBFVWHUKHO-NFSGFYSESA-N
XLogP9.58
TPSA111.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate
CID 101055785
[3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate
CID 88760354
[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate
CID 102055157
[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate
CID 102345178
bis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate
CID 175261100
(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate
CID 89390989
tris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate
CID 59757248
[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate
CID 101055780
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128
[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101111452
(2-methylphenyl) 2-benzoyloxybenzoate
CID 21306244

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate?
The IUPAC name of [2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate (CID 88760353) is [2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate.
What is the SMILES notation for [2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate?
The canonical SMILES for [2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate is COc1ccc(C(=O)Oc2ccccc2/N=N/c2ccc(/N=N/c3ccc(OC(=O)c4ccccc4)cc3C)cc2)c(C)c1.
What is the InChIKey of [2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate?
The InChIKey is XRVLTBFVWHUKHO-NFSGFYSESA-N. The full InChI is InChI=1S/C35H28N4O5/c1-23-21-28(42-3)17-19-30(23)35(41)44-33-12-8-7-11-32(33)39-37-27-15-13-26(14-16-27)36-38-31-20-18-29(22-24(31)2)43-34(40)25-9-5-4-6-10-25/h4-22H,1-3H3/b38-36+,39-37+.
What are the key properties of [2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate?
[2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate has a molecular weight of 584.63 g/mol, XLogP of 9.58, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate is sourced from PubChem (CID 88760353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).