2-(hydroxymethoxy)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzaldehyde

C17H11F3O4 — CID 143982687

IUPAC2-(hydroxymethoxy)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzaldehyde
SMILESO=Cc1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1OCO
InChIInChI=1S/C17H11F3O4/c18-17(19,20)24-15-7-4-12(5-8-15)1-2-13-3-6-14(10-21)16(9-13)23-11-22/h3-10,22H,11H2
InChIKeyVHVDPNMAOPEICB-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.13
Rot. Bonds4

About 2-(hydroxymethoxy)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzaldehyde

2-(hydroxymethoxy)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzaldehyde (PubChem CID 143982687) has the molecular formula C17H11F3O4 and a molecular weight of 336.27 g/mol. Its IUPAC name is 2-(hydroxymethoxy)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzaldehyde.

Molecular Properties

Compound Name2-(hydroxymethoxy)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzaldehyde
PubChem CID143982687
Molecular FormulaC17H11F3O4
Molecular Weight336.27 g/mol
Exact Mass336.06
IUPAC Name2-(hydroxymethoxy)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzaldehyde
SMILESO=Cc1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1OCO
InChIInChI=1S/C17H11F3O4/c18-17(19,20)24-15-7-4-12(5-8-15)1-2-13-3-6-14(10-21)16(9-13)23-11-22/h3-10,22H,11H2
InChIKeyVHVDPNMAOPEICB-UHFFFAOYSA-N
XLogP3.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethoxy)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzaldehyde?
The IUPAC name of 2-(hydroxymethoxy)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzaldehyde (CID 143982687) is 2-(hydroxymethoxy)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzaldehyde.
What is the SMILES notation for 2-(hydroxymethoxy)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzaldehyde?
The canonical SMILES for 2-(hydroxymethoxy)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzaldehyde is O=Cc1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1OCO.
What is the InChIKey of 2-(hydroxymethoxy)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzaldehyde?
The InChIKey is VHVDPNMAOPEICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O4/c18-17(19,20)24-15-7-4-12(5-8-15)1-2-13-3-6-14(10-21)16(9-13)23-11-22/h3-10,22H,11H2.
What are the key properties of 2-(hydroxymethoxy)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzaldehyde?
2-(hydroxymethoxy)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzaldehyde has a molecular weight of 336.27 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethoxy)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzaldehyde is sourced from PubChem (CID 143982687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).