ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate

C25H30N2O2 — CID 145376493

IUPACethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate
SMILESCC.CC.Cc1ccc(/N=N/c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C21H18N2O2.2C2H6/c1-15-3-7-17(8-4-15)21(24)25-20-13-11-19(12-14-20)23-22-18-9-5-16(2)6-10-18;2*1-2/h3-14H,1-2H3;2*1-2H3/b23-22+;;
InChIKeySKIHBVVPHJKQQB-VPMNAVQSSA-N
MW390.53 g/mol
LogP7.99
Rot. Bonds4

About ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate

ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate (PubChem CID 145376493) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Nameethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate
PubChem CID145376493
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Nameethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate
SMILESCC.CC.Cc1ccc(/N=N/c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C21H18N2O2.2C2H6/c1-15-3-7-17(8-4-15)21(24)25-20-13-11-19(12-14-20)23-22-18-9-5-16(2)6-10-18;2*1-2/h3-14H,1-2H3;2*1-2H3/b23-22+;;
InChIKeySKIHBVVPHJKQQB-VPMNAVQSSA-N
XLogP7.99
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate
CID 145376836
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(methylideneamino)phenyl] 4-methylbenzoate
CID 59871820
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
ethane;[4-[(4-methylphenoxy)methoxy]phenyl] 4-methylbenzoate
CID 90859529
[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl] 4-methylbenzoate
CID 5070398
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate?
The IUPAC name of ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate (CID 145376493) is ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate?
The canonical SMILES for ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate is CC.CC.Cc1ccc(/N=N/c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate?
The InChIKey is SKIHBVVPHJKQQB-VPMNAVQSSA-N. The full InChI is InChI=1S/C21H18N2O2.2C2H6/c1-15-3-7-17(8-4-15)21(24)25-20-13-11-19(12-14-20)23-22-18-9-5-16(2)6-10-18;2*1-2/h3-14H,1-2H3;2*1-2H3/b23-22+;;.
What are the key properties of ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate?
ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate has a molecular weight of 390.53 g/mol, XLogP of 7.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 145376493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).