2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde

C22H14O6 — CID 102006088

IUPAC2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1ccc(Oc2ccc(Oc3ccc(C(=O)C=O)cc3)cc2)cc1
InChIInChI=1S/C22H14O6/c23-13-21(25)15-1-5-17(6-2-15)27-19-9-11-20(12-10-19)28-18-7-3-16(4-8-18)22(26)14-24/h1-14H
InChIKeyDJUGNECWXBICGT-UHFFFAOYSA-N
MW374.35 g/mol
LogP4.03
Rot. Bonds8

About 2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde

2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde (PubChem CID 102006088) has the molecular formula C22H14O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde
PubChem CID102006088
Molecular FormulaC22H14O6
Molecular Weight374.35 g/mol
Exact Mass374.08
IUPAC Name2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1ccc(Oc2ccc(Oc3ccc(C(=O)C=O)cc3)cc2)cc1
InChIInChI=1S/C22H14O6/c23-13-21(25)15-1-5-17(6-2-15)27-19-9-11-20(12-10-19)28-18-7-3-16(4-8-18)22(26)14-24/h1-14H
InChIKeyDJUGNECWXBICGT-UHFFFAOYSA-N
XLogP4.03
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methylphenoxy)phenyl]-2-oxoacetaldehyde
CID 153186343
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate
CID 133059277
4-(4-carbamoylphenoxy)benzamide
CID 156597124
2-[4-[(4-fluorophenyl)methoxy]phenyl]-2-oxoacetaldehyde
CID 13340101
(E)-3-[4-[(E)-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]phenyl]-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 171358471
(E)-1-(4-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 5355679
sodium (Z)-3-oxo-3-(4-phenoxyphenyl)prop-1-en-1-olate
CID 155926154
2-(4-ethynylphenyl)-2-oxoacetaldehyde
CID 175161680
N-methylmethanamine;2-oxo-2-phenylacetaldehyde
CID 174528822
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
[4-[4-(4-aminophenoxy)phenoxy]phenyl]-(4-aminophenyl)methanone
CID 58298849

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde (CID 102006088) is 2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde is O=CC(=O)c1ccc(Oc2ccc(Oc3ccc(C(=O)C=O)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde?
The InChIKey is DJUGNECWXBICGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O6/c23-13-21(25)15-1-5-17(6-2-15)27-19-9-11-20(12-10-19)28-18-7-3-16(4-8-18)22(26)14-24/h1-14H.
What are the key properties of 2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde?
2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde has a molecular weight of 374.35 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde is sourced from PubChem (CID 102006088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).