6-methoxy-2-(prop-2-ynoxymethyl)-1-benzofuran-7-carbaldehyde

C14H12O4 — CID 169082967

IUPAC6-methoxy-2-(prop-2-ynoxymethyl)-1-benzofuran-7-carbaldehyde
SMILESC#CCOCc1cc2ccc(OC)c(C=O)c2o1
InChIInChI=1S/C14H12O4/c1-3-6-17-9-11-7-10-4-5-13(16-2)12(8-15)14(10)18-11/h1,4-5,7-8H,6,9H2,2H3
InChIKeyJBJKYRYCDOXGDS-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.40
Rot. Bonds5

About 6-methoxy-2-(prop-2-ynoxymethyl)-1-benzofuran-7-carbaldehyde

6-methoxy-2-(prop-2-ynoxymethyl)-1-benzofuran-7-carbaldehyde (PubChem CID 169082967) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 6-methoxy-2-(prop-2-ynoxymethyl)-1-benzofuran-7-carbaldehyde.

Molecular Properties

Compound Name6-methoxy-2-(prop-2-ynoxymethyl)-1-benzofuran-7-carbaldehyde
PubChem CID169082967
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name6-methoxy-2-(prop-2-ynoxymethyl)-1-benzofuran-7-carbaldehyde
SMILESC#CCOCc1cc2ccc(OC)c(C=O)c2o1
InChIInChI=1S/C14H12O4/c1-3-6-17-9-11-7-10-4-5-13(16-2)12(8-15)14(10)18-11/h1,4-5,7-8H,6,9H2,2H3
InChIKeyJBJKYRYCDOXGDS-UHFFFAOYSA-N
XLogP2.40
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(prop-2-ynoxymethyl)-1-benzofuran-7-carbaldehyde?
The IUPAC name of 6-methoxy-2-(prop-2-ynoxymethyl)-1-benzofuran-7-carbaldehyde (CID 169082967) is 6-methoxy-2-(prop-2-ynoxymethyl)-1-benzofuran-7-carbaldehyde.
What is the SMILES notation for 6-methoxy-2-(prop-2-ynoxymethyl)-1-benzofuran-7-carbaldehyde?
The canonical SMILES for 6-methoxy-2-(prop-2-ynoxymethyl)-1-benzofuran-7-carbaldehyde is C#CCOCc1cc2ccc(OC)c(C=O)c2o1.
What is the InChIKey of 6-methoxy-2-(prop-2-ynoxymethyl)-1-benzofuran-7-carbaldehyde?
The InChIKey is JBJKYRYCDOXGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-3-6-17-9-11-7-10-4-5-13(16-2)12(8-15)14(10)18-11/h1,4-5,7-8H,6,9H2,2H3.
What are the key properties of 6-methoxy-2-(prop-2-ynoxymethyl)-1-benzofuran-7-carbaldehyde?
6-methoxy-2-(prop-2-ynoxymethyl)-1-benzofuran-7-carbaldehyde has a molecular weight of 244.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(prop-2-ynoxymethyl)-1-benzofuran-7-carbaldehyde is sourced from PubChem (CID 169082967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).