3-(3-formylazulen-1-yl)azulene-1-carbaldehyde

C22H14O2 — CID 10591039

IUPAC3-(3-formylazulen-1-yl)azulene-1-carbaldehyde
SMILESO=Cc1cc(-c2cc(C=O)c3cccccc2-3)c2cccccc1-2
InChIInChI=1S/C22H14O2/c23-13-15-11-21(19-9-5-1-3-7-17(15)19)22-12-16(14-24)18-8-4-2-6-10-20(18)22/h1-14H
InChIKeyRNEDXCQJENOJCR-UHFFFAOYSA-N
MW310.35 g/mol
LogP5.19
Rot. Bonds3

About 3-(3-formylazulen-1-yl)azulene-1-carbaldehyde

3-(3-formylazulen-1-yl)azulene-1-carbaldehyde (PubChem CID 10591039) has the molecular formula C22H14O2 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-(3-formylazulen-1-yl)azulene-1-carbaldehyde.

Molecular Properties

Compound Name3-(3-formylazulen-1-yl)azulene-1-carbaldehyde
PubChem CID10591039
Molecular FormulaC22H14O2
Molecular Weight310.35 g/mol
Exact Mass310.10
IUPAC Name3-(3-formylazulen-1-yl)azulene-1-carbaldehyde
SMILESO=Cc1cc(-c2cc(C=O)c3cccccc2-3)c2cccccc1-2
InChIInChI=1S/C22H14O2/c23-13-15-11-21(19-9-5-1-3-7-17(15)19)22-12-16(14-24)18-8-4-2-6-10-20(18)22/h1-14H
InChIKeyRNEDXCQJENOJCR-UHFFFAOYSA-N
XLogP5.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.35
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-formylazulen-1-yl)azulene-1-carbaldehyde?
The IUPAC name of 3-(3-formylazulen-1-yl)azulene-1-carbaldehyde (CID 10591039) is 3-(3-formylazulen-1-yl)azulene-1-carbaldehyde.
What is the SMILES notation for 3-(3-formylazulen-1-yl)azulene-1-carbaldehyde?
The canonical SMILES for 3-(3-formylazulen-1-yl)azulene-1-carbaldehyde is O=Cc1cc(-c2cc(C=O)c3cccccc2-3)c2cccccc1-2.
What is the InChIKey of 3-(3-formylazulen-1-yl)azulene-1-carbaldehyde?
The InChIKey is RNEDXCQJENOJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O2/c23-13-15-11-21(19-9-5-1-3-7-17(15)19)22-12-16(14-24)18-8-4-2-6-10-20(18)22/h1-14H.
What are the key properties of 3-(3-formylazulen-1-yl)azulene-1-carbaldehyde?
3-(3-formylazulen-1-yl)azulene-1-carbaldehyde has a molecular weight of 310.35 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formylazulen-1-yl)azulene-1-carbaldehyde is sourced from PubChem (CID 10591039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).