5-methoxy-2-[2-oxo-2-(3-propylazulen-1-yl)ethoxy]benzaldehyde

C23H22O4 — CID 11089753

IUPAC5-methoxy-2-[2-oxo-2-(3-propylazulen-1-yl)ethoxy]benzaldehyde
SMILESCCCc1cc(C(=O)COc2ccc(OC)cc2C=O)c2cccccc1-2
InChIInChI=1S/C23H22O4/c1-3-7-16-13-21(20-9-6-4-5-8-19(16)20)22(25)15-27-23-11-10-18(26-2)12-17(23)14-24/h4-6,8-14H,3,7,15H2,1-2H3
InChIKeyULFURDMCBUKRPD-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.83
Rot. Bonds8

About 5-methoxy-2-[2-oxo-2-(3-propylazulen-1-yl)ethoxy]benzaldehyde

5-methoxy-2-[2-oxo-2-(3-propylazulen-1-yl)ethoxy]benzaldehyde (PubChem CID 11089753) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 5-methoxy-2-[2-oxo-2-(3-propylazulen-1-yl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name5-methoxy-2-[2-oxo-2-(3-propylazulen-1-yl)ethoxy]benzaldehyde
PubChem CID11089753
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name5-methoxy-2-[2-oxo-2-(3-propylazulen-1-yl)ethoxy]benzaldehyde
SMILESCCCc1cc(C(=O)COc2ccc(OC)cc2C=O)c2cccccc1-2
InChIInChI=1S/C23H22O4/c1-3-7-16-13-21(20-9-6-4-5-8-19(16)20)22(25)15-27-23-11-10-18(26-2)12-17(23)14-24/h4-6,8-14H,3,7,15H2,1-2H3
InChIKeyULFURDMCBUKRPD-UHFFFAOYSA-N
XLogP4.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-oxo-2-(3-propylazulen-1-yl)ethoxy]benzaldehyde?
The IUPAC name of 5-methoxy-2-[2-oxo-2-(3-propylazulen-1-yl)ethoxy]benzaldehyde (CID 11089753) is 5-methoxy-2-[2-oxo-2-(3-propylazulen-1-yl)ethoxy]benzaldehyde.
What is the SMILES notation for 5-methoxy-2-[2-oxo-2-(3-propylazulen-1-yl)ethoxy]benzaldehyde?
The canonical SMILES for 5-methoxy-2-[2-oxo-2-(3-propylazulen-1-yl)ethoxy]benzaldehyde is CCCc1cc(C(=O)COc2ccc(OC)cc2C=O)c2cccccc1-2.
What is the InChIKey of 5-methoxy-2-[2-oxo-2-(3-propylazulen-1-yl)ethoxy]benzaldehyde?
The InChIKey is ULFURDMCBUKRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c1-3-7-16-13-21(20-9-6-4-5-8-19(16)20)22(25)15-27-23-11-10-18(26-2)12-17(23)14-24/h4-6,8-14H,3,7,15H2,1-2H3.
What are the key properties of 5-methoxy-2-[2-oxo-2-(3-propylazulen-1-yl)ethoxy]benzaldehyde?
5-methoxy-2-[2-oxo-2-(3-propylazulen-1-yl)ethoxy]benzaldehyde has a molecular weight of 362.43 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[2-oxo-2-(3-propylazulen-1-yl)ethoxy]benzaldehyde is sourced from PubChem (CID 11089753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).