2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde

C21H18O5 — CID 166643291

IUPAC2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde
SMILESO=Cc1ccccc1C(=O)CCC(=O)CCC(=O)c1ccccc1C=O
InChIInChI=1S/C21H18O5/c22-13-15-5-1-3-7-18(15)20(25)11-9-17(24)10-12-21(26)19-8-4-2-6-16(19)14-23/h1-8,13-14H,9-12H2
InChIKeyNNIUUQJMQHCEAC-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.51
Rot. Bonds10

About 2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde

2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde (PubChem CID 166643291) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde.

Molecular Properties

Compound Name2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde
PubChem CID166643291
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde
SMILESO=Cc1ccccc1C(=O)CCC(=O)CCC(=O)c1ccccc1C=O
InChIInChI=1S/C21H18O5/c22-13-15-5-1-3-7-18(15)20(25)11-9-17(24)10-12-21(26)19-8-4-2-6-16(19)14-23/h1-8,13-14H,9-12H2
InChIKeyNNIUUQJMQHCEAC-UHFFFAOYSA-N
XLogP3.51
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-formylbenzoyl iodide
CID 88830490
1,8-diphenyloctane-1,4,8-trione
CID 140639847
N-(2-bromoethyl)-2-formylbenzamide
CID 18508334
1-(2-bromophenyl)-5-hydroxypentane-1,4-dione
CID 125478285
1,4-bis(2-hydroxyphenyl)butane-1,4-dione
CID 3624355
4-(4-formylnaphthalen-1-yl)-4-oxobutanoic acid
CID 137411551
2-formylbenzoic acid;methoxymethane
CID 90858085
2-formylbenzenecarbothioamide
CID 23021460
2-(2-chloroacetyl)thiobenzaldehyde
CID 54082959
2-[2-(3-hydroxyquinolin-2-yl)acetyl]benzaldehyde
CID 88978638
3-formyl-2-(2-formylphenyl)benzoic acid
CID 87124248
2-[(E)-2-amino-1-chloroethenyl]benzaldehyde
CID 143056286

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde?
The IUPAC name of 2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde (CID 166643291) is 2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde.
What is the SMILES notation for 2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde?
The canonical SMILES for 2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde is O=Cc1ccccc1C(=O)CCC(=O)CCC(=O)c1ccccc1C=O.
What is the InChIKey of 2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde?
The InChIKey is NNIUUQJMQHCEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c22-13-15-5-1-3-7-18(15)20(25)11-9-17(24)10-12-21(26)19-8-4-2-6-16(19)14-23/h1-8,13-14H,9-12H2.
What are the key properties of 2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde?
2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde has a molecular weight of 350.37 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde is sourced from PubChem (CID 166643291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).