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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
CID 126483972
4-(difluoromethoxy)benzaldehyde
CID 2736986
2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 5318746
(2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 10520316
5-[(Z)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 137454170
1-[[2-[4-(difluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazole
CID 126483935
4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde
CID 141299183
(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 162955070
2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3644474
N-[4-(difluoromethoxy)phenyl]-2-(5-formyl-2-methoxyphenoxy)acetamide
CID 7612096
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4306345
7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 158731514

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).