[2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate

C23H21ClN2O3 — CID 102525981

IUPAC[2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C)cc3C)cc2Cl)cc1
InChIInChI=1S/C23H21ClN2O3/c1-4-28-19-9-6-17(7-10-19)23(27)29-22-12-8-18(14-20(22)24)25-26-21-11-5-15(2)13-16(21)3/h5-14H,4H2,1-3H3/b26-25+
InChIKeyVSHVVRGTSBDRAS-OCEACIFDSA-N
MW408.89 g/mol
LogP6.99
Rot. Bonds6

About [2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate

[2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate (PubChem CID 102525981) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is [2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate
PubChem CID102525981
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name[2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C)cc3C)cc2Cl)cc1
InChIInChI=1S/C23H21ClN2O3/c1-4-28-19-9-6-17(7-10-19)23(27)29-22-12-8-18(14-20(22)24)25-26-21-11-5-15(2)13-16(21)3/h5-14H,4H2,1-3H3/b26-25+
InChIKeyVSHVVRGTSBDRAS-OCEACIFDSA-N
XLogP6.99
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate 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-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate
CID 102345178
[2-(4-ethoxybenzoyl)oxy-4-methylphenyl] 4-ethoxybenzoate
CID 89316191
(2-bromo-4-methylphenyl) 4-ethoxybenzoate
CID 23011316
[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate
CID 102265288
[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101111452
(5-ethyl-2-methylphenyl) 4-ethoxybenzoate
CID 836922
[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate
CID 101055780
[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate
CID 102055157
[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128
[4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate
CID 102016300
(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate
CID 102265286
(2,4-dimethylphenyl)-(4-ethoxyphenyl)methanone
CID 43160127

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate (CID 102525981) is [2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C)cc3C)cc2Cl)cc1.
What is the InChIKey of [2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate?
The InChIKey is VSHVVRGTSBDRAS-OCEACIFDSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-4-28-19-9-6-17(7-10-19)23(27)29-22-12-8-18(14-20(22)24)25-26-21-11-5-15(2)13-16(21)3/h5-14H,4H2,1-3H3/b26-25+.
What are the key properties of [2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate?
[2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate has a molecular weight of 408.89 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 102525981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).