[2-(2-hydroxybenzoyl)phenyl] 4-cyano-4-[[2-cyano-5-[2-(2-hydroxybenzoyl)phenoxy]-5-oxopentan-2-yl]diazenyl]pentanoate

C38H32N4O8 — CID 22756223

IUPAC[2-(2-hydroxybenzoyl)phenyl] 4-cyano-4-[[2-cyano-5-[2-(2-hydroxybenzoyl)phenoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
SMILESCC(C#N)(CCC(=O)Oc1ccccc1C(=O)c1ccccc1O)/N=N/C(C)(C#N)CCC(=O)Oc1ccccc1C(=O)c1ccccc1O
InChIInChI=1S/C38H32N4O8/c1-37(23-39,21-19-33(45)49-31-17-9-5-13-27(31)35(47)25-11-3-7-15-29(25)43)41-42-38(2,24-40)22-20-34(46)50-32-18-10-6-14-28(32)36(48)26-12-4-8-16-30(26)44/h3-18,43-44H,19-22H2,1-2H3/b42-41+
InChIKeyCLIZVCMPBQNPKH-WQVHNPAPSA-N
MW672.69 g/mol
LogP6.65
Rot. Bonds14

About [2-(2-hydroxybenzoyl)phenyl] 4-cyano-4-[[2-cyano-5-[2-(2-hydroxybenzoyl)phenoxy]-5-oxopentan-2-yl]diazenyl]pentanoate

[2-(2-hydroxybenzoyl)phenyl] 4-cyano-4-[[2-cyano-5-[2-(2-hydroxybenzoyl)phenoxy]-5-oxopentan-2-yl]diazenyl]pentanoate (PubChem CID 22756223) has the molecular formula C38H32N4O8 and a molecular weight of 672.69 g/mol. Its IUPAC name is [2-(2-hydroxybenzoyl)phenyl] 4-cyano-4-[[2-cyano-5-[2-(2-hydroxybenzoyl)phenoxy]-5-oxopentan-2-yl]diazenyl]pentanoate.

Molecular Properties

Compound Name[2-(2-hydroxybenzoyl)phenyl] 4-cyano-4-[[2-cyano-5-[2-(2-hydroxybenzoyl)phenoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
PubChem CID22756223
Molecular FormulaC38H32N4O8
Molecular Weight672.69 g/mol
Exact Mass672.22
IUPAC Name[2-(2-hydroxybenzoyl)phenyl] 4-cyano-4-[[2-cyano-5-[2-(2-hydroxybenzoyl)phenoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
SMILESCC(C#N)(CCC(=O)Oc1ccccc1C(=O)c1ccccc1O)/N=N/C(C)(C#N)CCC(=O)Oc1ccccc1C(=O)c1ccccc1O
InChIInChI=1S/C38H32N4O8/c1-37(23-39,21-19-33(45)49-31-17-9-5-13-27(31)35(47)25-11-3-7-15-29(25)43)41-42-38(2,24-40)22-20-34(46)50-32-18-10-6-14-28(32)36(48)26-12-4-8-16-30(26)44/h3-18,43-44H,19-22H2,1-2H3/b42-41+
InChIKeyCLIZVCMPBQNPKH-WQVHNPAPSA-N
XLogP6.65
TPSA199.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045
4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid
CID 90190970
4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride
CID 141256752
[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604
2-(2-cyanopropan-2-yloxy)benzoic acid
CID 67285473
1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
CID 87157374
[2-(2-formylbenzoyl)phenyl] octanoate
CID 123151010
2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid
CID 174418504
(2-hydroxyphenyl) 2-(2-propanoyloxyphenyl)prop-2-enoate;hydrochloride
CID 141066516
[2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate
CID 90024625
methyl 2-butanoyloxybenzoate
CID 836876
11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium
CID 101449034

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxybenzoyl)phenyl] 4-cyano-4-[[2-cyano-5-[2-(2-hydroxybenzoyl)phenoxy]-5-oxopentan-2-yl]diazenyl]pentanoate?
The IUPAC name of [2-(2-hydroxybenzoyl)phenyl] 4-cyano-4-[[2-cyano-5-[2-(2-hydroxybenzoyl)phenoxy]-5-oxopentan-2-yl]diazenyl]pentanoate (CID 22756223) is [2-(2-hydroxybenzoyl)phenyl] 4-cyano-4-[[2-cyano-5-[2-(2-hydroxybenzoyl)phenoxy]-5-oxopentan-2-yl]diazenyl]pentanoate.
What is the SMILES notation for [2-(2-hydroxybenzoyl)phenyl] 4-cyano-4-[[2-cyano-5-[2-(2-hydroxybenzoyl)phenoxy]-5-oxopentan-2-yl]diazenyl]pentanoate?
The canonical SMILES for [2-(2-hydroxybenzoyl)phenyl] 4-cyano-4-[[2-cyano-5-[2-(2-hydroxybenzoyl)phenoxy]-5-oxopentan-2-yl]diazenyl]pentanoate is CC(C#N)(CCC(=O)Oc1ccccc1C(=O)c1ccccc1O)/N=N/C(C)(C#N)CCC(=O)Oc1ccccc1C(=O)c1ccccc1O.
What is the InChIKey of [2-(2-hydroxybenzoyl)phenyl] 4-cyano-4-[[2-cyano-5-[2-(2-hydroxybenzoyl)phenoxy]-5-oxopentan-2-yl]diazenyl]pentanoate?
The InChIKey is CLIZVCMPBQNPKH-WQVHNPAPSA-N. The full InChI is InChI=1S/C38H32N4O8/c1-37(23-39,21-19-33(45)49-31-17-9-5-13-27(31)35(47)25-11-3-7-15-29(25)43)41-42-38(2,24-40)22-20-34(46)50-32-18-10-6-14-28(32)36(48)26-12-4-8-16-30(26)44/h3-18,43-44H,19-22H2,1-2H3/b42-41+.
What are the key properties of [2-(2-hydroxybenzoyl)phenyl] 4-cyano-4-[[2-cyano-5-[2-(2-hydroxybenzoyl)phenoxy]-5-oxopentan-2-yl]diazenyl]pentanoate?
[2-(2-hydroxybenzoyl)phenyl] 4-cyano-4-[[2-cyano-5-[2-(2-hydroxybenzoyl)phenoxy]-5-oxopentan-2-yl]diazenyl]pentanoate has a molecular weight of 672.69 g/mol, XLogP of 6.65, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxybenzoyl)phenyl] 4-cyano-4-[[2-cyano-5-[2-(2-hydroxybenzoyl)phenoxy]-5-oxopentan-2-yl]diazenyl]pentanoate is sourced from PubChem (CID 22756223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).