ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate

C23H21N3O4 — CID 3578140

IUPACethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2ccc(/N=N/c3ccc(OC)cc3)cc2O)cc1
InChIInChI=1S/C23H21N3O4/c1-3-30-23(28)16-4-7-18(8-5-16)24-15-17-6-9-20(14-22(17)27)26-25-19-10-12-21(29-2)13-11-19/h4-15,27H,3H2,1-2H3/b24-15+,26-25+
InChIKeySZACMQIWCVGBKZ-WBHRPZRPSA-N
MW403.44 g/mol
LogP5.74
Rot. Bonds7

About ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate

ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate (PubChem CID 3578140) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate
PubChem CID3578140
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Nameethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2ccc(/N=N/c3ccc(OC)cc3)cc2O)cc1
InChIInChI=1S/C23H21N3O4/c1-3-30-23(28)16-4-7-18(8-5-16)24-15-17-6-9-20(14-22(17)27)26-25-19-10-12-21(29-2)13-11-19/h4-15,27H,3H2,1-2H3/b24-15+,26-25+
InChIKeySZACMQIWCVGBKZ-WBHRPZRPSA-N
XLogP5.74
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136834355
ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate
CID 1286584
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912154
3-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912153
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate
CID 3416784
[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-ethoxybenzoate
CID 136738090
ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate
CID 4095582
methyl 4-[(2,4-dihydroxyphenyl)methylideneamino]benzoate
CID 623233
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
ethyl 4-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]benzoate
CID 1237452

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate?
The IUPAC name of ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate (CID 3578140) is ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/c2ccc(/N=N/c3ccc(OC)cc3)cc2O)cc1.
What is the InChIKey of ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate?
The InChIKey is SZACMQIWCVGBKZ-WBHRPZRPSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-3-30-23(28)16-4-7-18(8-5-16)24-15-17-6-9-20(14-22(17)27)26-25-19-10-12-21(29-2)13-11-19/h4-15,27H,3H2,1-2H3/b24-15+,26-25+.
What are the key properties of ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate?
ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate has a molecular weight of 403.44 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate is sourced from PubChem (CID 3578140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).