[7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate

C22H22O8 — CID 146327078

IUPAC[7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate
SMILESO=Cc1cc(OC(=O)CCCCCCOC(=O)c2ccc(O)c(C=O)c2)ccc1O
InChIInChI=1S/C22H22O8/c23-13-16-11-15(6-8-19(16)25)22(28)29-10-4-2-1-3-5-21(27)30-18-7-9-20(26)17(12-18)14-24/h6-9,11-14,25-26H,1-5,10H2
InChIKeyOQSRXEIAFGUFDR-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.44
Rot. Bonds11

About [7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate

[7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate (PubChem CID 146327078) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is [7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate.

Molecular Properties

Compound Name[7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate
PubChem CID146327078
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name[7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate
SMILESO=Cc1cc(OC(=O)CCCCCCOC(=O)c2ccc(O)c(C=O)c2)ccc1O
InChIInChI=1S/C22H22O8/c23-13-16-11-15(6-8-19(16)25)22(28)29-10-4-2-1-3-5-21(27)30-18-7-9-20(26)17(12-18)14-24/h6-9,11-14,25-26H,1-5,10H2
InChIKeyOQSRXEIAFGUFDR-UHFFFAOYSA-N
XLogP3.44
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate 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

bis(3,4-dihydroxyphenyl) heptanedioate
CID 139661214
(3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate
CID 145476913
butyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794477
[4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate
CID 118244601
5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate
CID 139915009
(3-formyl-4-methylphenyl) hexanoate
CID 175607932
hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
CID 136777660
10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510
butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
CID 136778125
decyl 3,4-dihydroxybenzoate
CID 10063047
6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate
CID 102486247
heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 54106283

Frequently Asked Questions

What is the IUPAC name of [7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate?
The IUPAC name of [7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate (CID 146327078) is [7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate.
What is the SMILES notation for [7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate?
The canonical SMILES for [7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate is O=Cc1cc(OC(=O)CCCCCCOC(=O)c2ccc(O)c(C=O)c2)ccc1O.
What is the InChIKey of [7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate?
The InChIKey is OQSRXEIAFGUFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O8/c23-13-16-11-15(6-8-19(16)25)22(28)29-10-4-2-1-3-5-21(27)30-18-7-9-20(26)17(12-18)14-24/h6-9,11-14,25-26H,1-5,10H2.
What are the key properties of [7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate?
[7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate has a molecular weight of 414.41 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate is sourced from PubChem (CID 146327078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).