7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde

C20H15F6NO4 — CID 88565508

IUPAC7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde
SMILESC[C@H](Oc1ncc(COc2ccc3c(c2)OCC(C=O)=C3)cc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H15F6NO4/c1-11(19(21,22)23)31-18-16(20(24,25)26)5-12(7-27-18)9-29-15-3-2-14-4-13(8-28)10-30-17(14)6-15/h2-8,11H,9-10H2,1H3/t11-/m0/s1
InChIKeyGLWIRSJWVWHUAG-NSHDSACASA-N
MW447.33 g/mol
LogP4.98
Rot. Bonds6

About 7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde

7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde (PubChem CID 88565508) has the molecular formula C20H15F6NO4 and a molecular weight of 447.33 g/mol. Its IUPAC name is 7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde
PubChem CID88565508
Molecular FormulaC20H15F6NO4
Molecular Weight447.33 g/mol
Exact Mass447.09
IUPAC Name7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde
SMILESC[C@H](Oc1ncc(COc2ccc3c(c2)OCC(C=O)=C3)cc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H15F6NO4/c1-11(19(21,22)23)31-18-16(20(24,25)26)5-12(7-27-18)9-29-15-3-2-14-4-13(8-28)10-30-17(14)6-15/h2-8,11H,9-10H2,1H3/t11-/m0/s1
InChIKeyGLWIRSJWVWHUAG-NSHDSACASA-N
XLogP4.98
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde?
The IUPAC name of 7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde (CID 88565508) is 7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde.
What is the SMILES notation for 7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde?
The canonical SMILES for 7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde is C[C@H](Oc1ncc(COc2ccc3c(c2)OCC(C=O)=C3)cc1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde?
The InChIKey is GLWIRSJWVWHUAG-NSHDSACASA-N. The full InChI is InChI=1S/C20H15F6NO4/c1-11(19(21,22)23)31-18-16(20(24,25)26)5-12(7-27-18)9-29-15-3-2-14-4-13(8-28)10-30-17(14)6-15/h2-8,11H,9-10H2,1H3/t11-/m0/s1.
What are the key properties of 7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde?
7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde has a molecular weight of 447.33 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde is sourced from PubChem (CID 88565508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).