3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde

C17H14F2O5 — CID 126483998

IUPAC3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OC(c1ccc(OC(F)F)cc1)CO2
InChIInChI=1S/C17H14F2O5/c1-21-13-6-10(8-20)7-14-16(13)24-15(9-22-14)11-2-4-12(5-3-11)23-17(18)19/h2-8,15,17H,9H2,1H3
InChIKeyGFARURQMUPHQGE-UHFFFAOYSA-N
MW336.29 g/mol
LogP3.62
Rot. Bonds5

About 3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde

3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde (PubChem CID 126483998) has the molecular formula C17H14F2O5 and a molecular weight of 336.29 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
PubChem CID126483998
Molecular FormulaC17H14F2O5
Molecular Weight336.29 g/mol
Exact Mass336.08
IUPAC Name3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OC(c1ccc(OC(F)F)cc1)CO2
InChIInChI=1S/C17H14F2O5/c1-21-13-6-10(8-20)7-14-16(13)24-15(9-22-14)11-2-4-12(5-3-11)23-17(18)19/h2-8,15,17H,9H2,1H3
InChIKeyGFARURQMUPHQGE-UHFFFAOYSA-N
XLogP3.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde (CID 126483998) is 3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde is COc1cc(C=O)cc2c1OC(c1ccc(OC(F)F)cc1)CO2.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde?
The InChIKey is GFARURQMUPHQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O5/c1-21-13-6-10(8-20)7-14-16(13)24-15(9-22-14)11-2-4-12(5-3-11)23-17(18)19/h2-8,15,17H,9H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde?
3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde has a molecular weight of 336.29 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde is sourced from PubChem (CID 126483998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).