6-phenylmethoxy-1,3-benzodioxole-5-carbaldehyde

C15H12O4 — CID 10729738

IUPAC6-phenylmethoxy-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1OCc1ccccc1)OCO2
InChIInChI=1S/C15H12O4/c16-8-12-6-14-15(19-10-18-14)7-13(12)17-9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyJNBHUZBJWNEVSU-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.81
Rot. Bonds4

About 6-phenylmethoxy-1,3-benzodioxole-5-carbaldehyde

6-phenylmethoxy-1,3-benzodioxole-5-carbaldehyde (PubChem CID 10729738) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 6-phenylmethoxy-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-phenylmethoxy-1,3-benzodioxole-5-carbaldehyde
PubChem CID10729738
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name6-phenylmethoxy-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1OCc1ccccc1)OCO2
InChIInChI=1S/C15H12O4/c16-8-12-6-14-15(19-10-18-14)7-13(12)17-9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyJNBHUZBJWNEVSU-UHFFFAOYSA-N
XLogP2.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.81
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 6-phenylmethoxy-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-phenylmethoxy-1,3-benzodioxole-5-carbaldehyde (CID 10729738) is 6-phenylmethoxy-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-phenylmethoxy-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-phenylmethoxy-1,3-benzodioxole-5-carbaldehyde is O=Cc1cc2c(cc1OCc1ccccc1)OCO2.
What is the InChIKey of 6-phenylmethoxy-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is JNBHUZBJWNEVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c16-8-12-6-14-15(19-10-18-14)7-13(12)17-9-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 6-phenylmethoxy-1,3-benzodioxole-5-carbaldehyde?
6-phenylmethoxy-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 256.26 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylmethoxy-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 10729738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).