1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]pyrrole-2-carbaldehyde

C17H19NO3 — CID 974671

IUPAC1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]pyrrole-2-carbaldehyde
SMILESC=CCc1ccc(OCCn2cccc2C=O)c(OC)c1
InChIInChI=1S/C17H19NO3/c1-3-5-14-7-8-16(17(12-14)20-2)21-11-10-18-9-4-6-15(18)13-19/h3-4,6-9,12-13H,1,5,10-11H2,2H3
InChIKeyXKDYZWOIADZAEZ-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.12
Rot. Bonds8

About 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]pyrrole-2-carbaldehyde

1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]pyrrole-2-carbaldehyde (PubChem CID 974671) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]pyrrole-2-carbaldehyde
PubChem CID974671
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]pyrrole-2-carbaldehyde
SMILESC=CCc1ccc(OCCn2cccc2C=O)c(OC)c1
InChIInChI=1S/C17H19NO3/c1-3-5-14-7-8-16(17(12-14)20-2)21-11-10-18-9-4-6-15(18)13-19/h3-4,6-9,12-13H,1,5,10-11H2,2H3
InChIKeyXKDYZWOIADZAEZ-UHFFFAOYSA-N
XLogP3.12
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]pyrrole-2-carbaldehyde (CID 974671) is 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]pyrrole-2-carbaldehyde is C=CCc1ccc(OCCn2cccc2C=O)c(OC)c1.
What is the InChIKey of 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]pyrrole-2-carbaldehyde?
The InChIKey is XKDYZWOIADZAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-5-14-7-8-16(17(12-14)20-2)21-11-10-18-9-4-6-15(18)13-19/h3-4,6-9,12-13H,1,5,10-11H2,2H3.
What are the key properties of 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]pyrrole-2-carbaldehyde?
1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]pyrrole-2-carbaldehyde has a molecular weight of 285.34 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 974671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).