2-[2-(difluoromethoxy)-5-(furan-2-yl)phenyl]-3,4,5-trimethoxybenzaldehyde

C21H18F2O6 — CID 87612809

IUPAC2-[2-(difluoromethoxy)-5-(furan-2-yl)phenyl]-3,4,5-trimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(-c2cc(-c3ccco3)ccc2OC(F)F)c(OC)c1OC
InChIInChI=1S/C21H18F2O6/c1-25-17-10-13(11-24)18(20(27-3)19(17)26-2)14-9-12(15-5-4-8-28-15)6-7-16(14)29-21(22)23/h4-11,21H,1-3H3
InChIKeyYEZSGLBAXWLTCI-UHFFFAOYSA-N
MW404.37 g/mol
LogP5.05
Rot. Bonds8

About 2-[2-(difluoromethoxy)-5-(furan-2-yl)phenyl]-3,4,5-trimethoxybenzaldehyde

2-[2-(difluoromethoxy)-5-(furan-2-yl)phenyl]-3,4,5-trimethoxybenzaldehyde (PubChem CID 87612809) has the molecular formula C21H18F2O6 and a molecular weight of 404.37 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-5-(furan-2-yl)phenyl]-3,4,5-trimethoxybenzaldehyde.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)-5-(furan-2-yl)phenyl]-3,4,5-trimethoxybenzaldehyde
PubChem CID87612809
Molecular FormulaC21H18F2O6
Molecular Weight404.37 g/mol
Exact Mass404.11
IUPAC Name2-[2-(difluoromethoxy)-5-(furan-2-yl)phenyl]-3,4,5-trimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(-c2cc(-c3ccco3)ccc2OC(F)F)c(OC)c1OC
InChIInChI=1S/C21H18F2O6/c1-25-17-10-13(11-24)18(20(27-3)19(17)26-2)14-9-12(15-5-4-8-28-15)6-7-16(14)29-21(22)23/h4-11,21H,1-3H3
InChIKeyYEZSGLBAXWLTCI-UHFFFAOYSA-N
XLogP5.05
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.37
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-5-(furan-2-yl)phenyl]-3,4,5-trimethoxybenzaldehyde?
The IUPAC name of 2-[2-(difluoromethoxy)-5-(furan-2-yl)phenyl]-3,4,5-trimethoxybenzaldehyde (CID 87612809) is 2-[2-(difluoromethoxy)-5-(furan-2-yl)phenyl]-3,4,5-trimethoxybenzaldehyde.
What is the SMILES notation for 2-[2-(difluoromethoxy)-5-(furan-2-yl)phenyl]-3,4,5-trimethoxybenzaldehyde?
The canonical SMILES for 2-[2-(difluoromethoxy)-5-(furan-2-yl)phenyl]-3,4,5-trimethoxybenzaldehyde is COc1cc(C=O)c(-c2cc(-c3ccco3)ccc2OC(F)F)c(OC)c1OC.
What is the InChIKey of 2-[2-(difluoromethoxy)-5-(furan-2-yl)phenyl]-3,4,5-trimethoxybenzaldehyde?
The InChIKey is YEZSGLBAXWLTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O6/c1-25-17-10-13(11-24)18(20(27-3)19(17)26-2)14-9-12(15-5-4-8-28-15)6-7-16(14)29-21(22)23/h4-11,21H,1-3H3.
What are the key properties of 2-[2-(difluoromethoxy)-5-(furan-2-yl)phenyl]-3,4,5-trimethoxybenzaldehyde?
2-[2-(difluoromethoxy)-5-(furan-2-yl)phenyl]-3,4,5-trimethoxybenzaldehyde has a molecular weight of 404.37 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)-5-(furan-2-yl)phenyl]-3,4,5-trimethoxybenzaldehyde is sourced from PubChem (CID 87612809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).