[2-(2-formylbenzoyl)phenyl] octanoate

C22H24O4 — CID 123151010

IUPAC[2-(2-formylbenzoyl)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccccc1C(=O)c1ccccc1C=O
InChIInChI=1S/C22H24O4/c1-2-3-4-5-6-15-21(24)26-20-14-10-9-13-19(20)22(25)18-12-8-7-11-17(18)16-23/h7-14,16H,2-6,15H2,1H3
InChIKeyCOOOWXFQGXTHIU-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.00
Rot. Bonds10

About [2-(2-formylbenzoyl)phenyl] octanoate

[2-(2-formylbenzoyl)phenyl] octanoate (PubChem CID 123151010) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is [2-(2-formylbenzoyl)phenyl] octanoate.

Molecular Properties

Compound Name[2-(2-formylbenzoyl)phenyl] octanoate
PubChem CID123151010
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name[2-(2-formylbenzoyl)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccccc1C(=O)c1ccccc1C=O
InChIInChI=1S/C22H24O4/c1-2-3-4-5-6-15-21(24)26-20-14-10-9-13-19(20)22(25)18-12-8-7-11-17(18)16-23/h7-14,16H,2-6,15H2,1H3
InChIKeyCOOOWXFQGXTHIU-UHFFFAOYSA-N
XLogP5.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(2-formylbenzoyl)phenyl] octanoate 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-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
[2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate
CID 123260799
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
[2-(2-aminoacetyl)phenyl] nonanoate
CID 18971010
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
[2-(2-formylbenzoyl)phenyl] N-propylcarbamate
CID 123406138
[2-(2-formylbenzoyl)phenyl] 2-methylpropanoate
CID 123767326
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965

Frequently Asked Questions

What is the IUPAC name of [2-(2-formylbenzoyl)phenyl] octanoate?
The IUPAC name of [2-(2-formylbenzoyl)phenyl] octanoate (CID 123151010) is [2-(2-formylbenzoyl)phenyl] octanoate.
What is the SMILES notation for [2-(2-formylbenzoyl)phenyl] octanoate?
The canonical SMILES for [2-(2-formylbenzoyl)phenyl] octanoate is CCCCCCCC(=O)Oc1ccccc1C(=O)c1ccccc1C=O.
What is the InChIKey of [2-(2-formylbenzoyl)phenyl] octanoate?
The InChIKey is COOOWXFQGXTHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-2-3-4-5-6-15-21(24)26-20-14-10-9-13-19(20)22(25)18-12-8-7-11-17(18)16-23/h7-14,16H,2-6,15H2,1H3.
What are the key properties of [2-(2-formylbenzoyl)phenyl] octanoate?
[2-(2-formylbenzoyl)phenyl] octanoate has a molecular weight of 352.43 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-formylbenzoyl)phenyl] octanoate is sourced from PubChem (CID 123151010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).