ethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate

C22H27N3O3 — CID 71485478

IUPACethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCCC2)c(-c2ccccc2C(O)CC)c1
InChIInChI=1S/C22H27N3O3/c1-3-21(26)18-10-6-5-9-17(18)19-15-16(22(27)28-4-2)11-12-20(19)23-24-25-13-7-8-14-25/h5-6,9-12,15,21,26H,3-4,7-8,13-14H2,1-2H3/b24-23+
InChIKeyPVZKWSGGXGVRSX-WCWDXBQESA-N
MW381.48 g/mol
LogP5.07
Rot. Bonds7

About ethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate

ethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate (PubChem CID 71485478) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
PubChem CID71485478
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nameethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCCC2)c(-c2ccccc2C(O)CC)c1
InChIInChI=1S/C22H27N3O3/c1-3-21(26)18-10-6-5-9-17(18)19-15-16(22(27)28-4-2)11-12-20(19)23-24-25-13-7-8-14-25/h5-6,9-12,15,21,26H,3-4,7-8,13-14H2,1-2H3/b24-23+
InChIKeyPVZKWSGGXGVRSX-WCWDXBQESA-N
XLogP5.07
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 23583787
ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate
CID 135029761
ethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 23584165
ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 139203232
ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 102231942
ethyl 3-(pyrrolidin-1-yldiazenyl)-1H-indole-2-carboxylate
CID 915584
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 4-(2-hydroxyphenyl)-3-methylbenzoate
CID 166940707
ethyl 3-[(2R)-butan-2-yl]oxybenzoate
CID 139830028
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate
CID 57253185

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate?
The IUPAC name of ethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate (CID 71485478) is ethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate.
What is the SMILES notation for ethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate?
The canonical SMILES for ethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate is CCOC(=O)c1ccc(/N=N/N2CCCC2)c(-c2ccccc2C(O)CC)c1.
What is the InChIKey of ethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate?
The InChIKey is PVZKWSGGXGVRSX-WCWDXBQESA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-21(26)18-10-6-5-9-17(18)19-15-16(22(27)28-4-2)11-12-20(19)23-24-25-13-7-8-14-25/h5-6,9-12,15,21,26H,3-4,7-8,13-14H2,1-2H3/b24-23+.
What are the key properties of ethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate?
ethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate has a molecular weight of 381.48 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate is sourced from PubChem (CID 71485478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).