4-[3-[[4-[2-(4-ethenylphenyl)ethoxy]phenyl]methoxy]phenyl]-3-methylbenzaldehyde

C31H28O3 — CID 170409768

IUPAC4-[3-[[4-[2-(4-ethenylphenyl)ethoxy]phenyl]methoxy]phenyl]-3-methylbenzaldehyde
SMILESC=Cc1ccc(CCOc2ccc(COc3cccc(-c4ccc(C=O)cc4C)c3)cc2)cc1
InChIInChI=1S/C31H28O3/c1-3-24-7-9-25(10-8-24)17-18-33-29-14-11-26(12-15-29)22-34-30-6-4-5-28(20-30)31-16-13-27(21-32)19-23(31)2/h3-16,19-21H,1,17-18,22H2,2H3
InChIKeyFOUMQOLKYWLEED-UHFFFAOYSA-N
MW448.56 g/mol
LogP7.32
Rot. Bonds10

About 4-[3-[[4-[2-(4-ethenylphenyl)ethoxy]phenyl]methoxy]phenyl]-3-methylbenzaldehyde

4-[3-[[4-[2-(4-ethenylphenyl)ethoxy]phenyl]methoxy]phenyl]-3-methylbenzaldehyde (PubChem CID 170409768) has the molecular formula C31H28O3 and a molecular weight of 448.56 g/mol. Its IUPAC name is 4-[3-[[4-[2-(4-ethenylphenyl)ethoxy]phenyl]methoxy]phenyl]-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-[3-[[4-[2-(4-ethenylphenyl)ethoxy]phenyl]methoxy]phenyl]-3-methylbenzaldehyde
PubChem CID170409768
Molecular FormulaC31H28O3
Molecular Weight448.56 g/mol
Exact Mass448.20
IUPAC Name4-[3-[[4-[2-(4-ethenylphenyl)ethoxy]phenyl]methoxy]phenyl]-3-methylbenzaldehyde
SMILESC=Cc1ccc(CCOc2ccc(COc3cccc(-c4ccc(C=O)cc4C)c3)cc2)cc1
InChIInChI=1S/C31H28O3/c1-3-24-7-9-25(10-8-24)17-18-33-29-14-11-26(12-15-29)22-34-30-6-4-5-28(20-30)31-16-13-27(21-32)19-23(31)2/h3-16,19-21H,1,17-18,22H2,2H3
InChIKeyFOUMQOLKYWLEED-UHFFFAOYSA-N
XLogP7.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[2-(4-ethenylphenyl)ethoxy]phenyl]methoxy]phenyl]-3-methylbenzaldehyde?
The IUPAC name of 4-[3-[[4-[2-(4-ethenylphenyl)ethoxy]phenyl]methoxy]phenyl]-3-methylbenzaldehyde (CID 170409768) is 4-[3-[[4-[2-(4-ethenylphenyl)ethoxy]phenyl]methoxy]phenyl]-3-methylbenzaldehyde.
What is the SMILES notation for 4-[3-[[4-[2-(4-ethenylphenyl)ethoxy]phenyl]methoxy]phenyl]-3-methylbenzaldehyde?
The canonical SMILES for 4-[3-[[4-[2-(4-ethenylphenyl)ethoxy]phenyl]methoxy]phenyl]-3-methylbenzaldehyde is C=Cc1ccc(CCOc2ccc(COc3cccc(-c4ccc(C=O)cc4C)c3)cc2)cc1.
What is the InChIKey of 4-[3-[[4-[2-(4-ethenylphenyl)ethoxy]phenyl]methoxy]phenyl]-3-methylbenzaldehyde?
The InChIKey is FOUMQOLKYWLEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O3/c1-3-24-7-9-25(10-8-24)17-18-33-29-14-11-26(12-15-29)22-34-30-6-4-5-28(20-30)31-16-13-27(21-32)19-23(31)2/h3-16,19-21H,1,17-18,22H2,2H3.
What are the key properties of 4-[3-[[4-[2-(4-ethenylphenyl)ethoxy]phenyl]methoxy]phenyl]-3-methylbenzaldehyde?
4-[3-[[4-[2-(4-ethenylphenyl)ethoxy]phenyl]methoxy]phenyl]-3-methylbenzaldehyde has a molecular weight of 448.56 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[2-(4-ethenylphenyl)ethoxy]phenyl]methoxy]phenyl]-3-methylbenzaldehyde is sourced from PubChem (CID 170409768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).