[2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl] prop-2-enoate

C22H18N4O2 — CID 4582075

IUPAC[2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(/N=N/c2ccc(/N=N/c3ccccc3)cc2)cc1C
InChIInChI=1S/C22H18N4O2/c1-3-22(27)28-21-14-13-20(15-16(21)2)26-25-19-11-9-18(10-12-19)24-23-17-7-5-4-6-8-17/h3-15H,1H2,2H3/b24-23+,26-25+
InChIKeyIIXZSPSEXBAJGQ-QSZPNPOGSA-N
MW370.41 g/mol
LogP6.92
Rot. Bonds6

About [2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl] prop-2-enoate

[2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl] prop-2-enoate (PubChem CID 4582075) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is [2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl] prop-2-enoate
PubChem CID4582075
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name[2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(/N=N/c2ccc(/N=N/c3ccccc3)cc2)cc1C
InChIInChI=1S/C22H18N4O2/c1-3-22(27)28-21-14-13-20(15-16(21)2)26-25-19-11-9-18(10-12-19)24-23-17-7-5-4-6-8-17/h3-15H,1H2,2H3/b24-23+,26-25+
InChIKeyIIXZSPSEXBAJGQ-QSZPNPOGSA-N
XLogP6.92
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl] prop-2-enoate?
The IUPAC name of [2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl] prop-2-enoate (CID 4582075) is [2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(/N=N/c2ccc(/N=N/c3ccccc3)cc2)cc1C.
What is the InChIKey of [2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl] prop-2-enoate?
The InChIKey is IIXZSPSEXBAJGQ-QSZPNPOGSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-3-22(27)28-21-14-13-20(15-16(21)2)26-25-19-11-9-18(10-12-19)24-23-17-7-5-4-6-8-17/h3-15H,1H2,2H3/b24-23+,26-25+.
What are the key properties of [2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl] prop-2-enoate?
[2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl] prop-2-enoate has a molecular weight of 370.41 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 4582075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).