2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate

C27H28N2O5 — CID 144837612

IUPAC2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate
SMILESCCOc1cc(O)c(C(=O)c2ccccc2)cc1/N=N/c1ccc(CCOC(=O)C(C)C)cc1
InChIInChI=1S/C27H28N2O5/c1-4-33-25-17-24(30)22(26(31)20-8-6-5-7-9-20)16-23(25)29-28-21-12-10-19(11-13-21)14-15-34-27(32)18(2)3/h5-13,16-18,30H,4,14-15H2,1-3H3/b29-28+
InChIKeyJIPMHIVYZRBCOL-ZQHSETAFSA-N
MW460.53 g/mol
LogP6.18
Rot. Bonds10

About 2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate

2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate (PubChem CID 144837612) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate
PubChem CID144837612
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate
SMILESCCOc1cc(O)c(C(=O)c2ccccc2)cc1/N=N/c1ccc(CCOC(=O)C(C)C)cc1
InChIInChI=1S/C27H28N2O5/c1-4-33-25-17-24(30)22(26(31)20-8-6-5-7-9-20)16-23(25)29-28-21-12-10-19(11-13-21)14-15-34-27(32)18(2)3/h5-13,16-18,30H,4,14-15H2,1-3H3/b29-28+
InChIKeyJIPMHIVYZRBCOL-ZQHSETAFSA-N
XLogP6.18
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.18
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'}

Analyze 2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate 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

2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl prop-2-enoate
CID 137132941
N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide
CID 136646297
[5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone
CID 22643675
N-[[4-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)diazenyl]phenyl]methyl]prop-2-enamide
CID 136646298
sodium;N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide;tert-butyl 2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenyl]acetate;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;methane;nitrite;hydrochloride
CID 161447897
(2-hydroxy-4-methyl-5-phenyldiazenylphenyl)-phenylmethanone
CID 3578467
(5-amino-4-ethoxy-2-hydroxyphenyl)-phenylmethanone;N-[2-(4-aminophenyl)ethyl]prop-2-enamide
CID 144837585
[2-hydroxy-4-(2-methoxyethyl)phenyl]-phenylmethanone
CID 175588914
3-[4-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]phenyl]propyl but-2-enoate
CID 175113494
[2-hydroxy-4-(2-hydroxypropyl)phenyl]-phenylmethanone
CID 70252178
(4-amino-2-ethoxyphenyl)-phenylmethanone
CID 23323350
carbanide;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;yttrium
CID 158307427

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate?
The IUPAC name of 2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate (CID 144837612) is 2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate is CCOc1cc(O)c(C(=O)c2ccccc2)cc1/N=N/c1ccc(CCOC(=O)C(C)C)cc1.
What is the InChIKey of 2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate?
The InChIKey is JIPMHIVYZRBCOL-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-4-33-25-17-24(30)22(26(31)20-8-6-5-7-9-20)16-23(25)29-28-21-12-10-19(11-13-21)14-15-34-27(32)18(2)3/h5-13,16-18,30H,4,14-15H2,1-3H3/b29-28+.
What are the key properties of 2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate?
2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate has a molecular weight of 460.53 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate is sourced from PubChem (CID 144837612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).