3-methoxy-4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzaldehyde

C21H21NO4 — CID 122177780

IUPAC3-methoxy-4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCCCOc1ccc(-n2cccc2)cc1
InChIInChI=1S/C21H21NO4/c1-24-21-15-17(16-23)5-10-20(21)26-14-4-13-25-19-8-6-18(7-9-19)22-11-2-3-12-22/h2-3,5-12,15-16H,4,13-14H2,1H3
InChIKeyJFQFJKWMIPUCLC-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.15
Rot. Bonds9

About 3-methoxy-4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzaldehyde

3-methoxy-4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzaldehyde (PubChem CID 122177780) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-methoxy-4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzaldehyde
PubChem CID122177780
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3-methoxy-4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCCCOc1ccc(-n2cccc2)cc1
InChIInChI=1S/C21H21NO4/c1-24-21-15-17(16-23)5-10-20(21)26-14-4-13-25-19-8-6-18(7-9-19)22-11-2-3-12-22/h2-3,5-12,15-16H,4,13-14H2,1H3
InChIKeyJFQFJKWMIPUCLC-UHFFFAOYSA-N
XLogP4.15
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2284376
3-methoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzaldehyde
CID 22684618
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
CID 2293777
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
4-methoxy-3-(2-pyrrol-1-ylethoxy)benzaldehyde
CID 141375491
3-methoxy-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103179915
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
3-ethoxy-4-[3-(4-methylphenoxy)propoxy]benzaldehyde
CID 2219731
4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2264220
4-methoxy-3-(3-pyrazol-1-ylpropoxy)benzaldehyde
CID 167995690

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzaldehyde?
The IUPAC name of 3-methoxy-4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzaldehyde (CID 122177780) is 3-methoxy-4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzaldehyde.
What is the SMILES notation for 3-methoxy-4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzaldehyde?
The canonical SMILES for 3-methoxy-4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzaldehyde is COc1cc(C=O)ccc1OCCCOc1ccc(-n2cccc2)cc1.
What is the InChIKey of 3-methoxy-4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzaldehyde?
The InChIKey is JFQFJKWMIPUCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-24-21-15-17(16-23)5-10-20(21)26-14-4-13-25-19-8-6-18(7-9-19)22-11-2-3-12-22/h2-3,5-12,15-16H,4,13-14H2,1H3.
What are the key properties of 3-methoxy-4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzaldehyde?
3-methoxy-4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzaldehyde has a molecular weight of 351.40 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzaldehyde is sourced from PubChem (CID 122177780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).