4-methoxy-3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(4-oxoquinolin-1-yl)methyl]pentan-2-yl]benzaldehyde

C24H24F3NO4 — CID 10049268

IUPAC4-methoxy-3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(4-oxoquinolin-1-yl)methyl]pentan-2-yl]benzaldehyde
SMILESCOc1ccc(C=O)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F
InChIInChI=1S/C24H24F3NO4/c1-22(2,18-12-16(13-29)8-9-21(18)32-3)14-23(31,24(25,26)27)15-28-11-10-20(30)17-6-4-5-7-19(17)28/h4-13,31H,14-15H2,1-3H3
InChIKeyUGVCZTSSOBWRSB-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.48
Rot. Bonds7

About 4-methoxy-3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(4-oxoquinolin-1-yl)methyl]pentan-2-yl]benzaldehyde

4-methoxy-3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(4-oxoquinolin-1-yl)methyl]pentan-2-yl]benzaldehyde (PubChem CID 10049268) has the molecular formula C24H24F3NO4 and a molecular weight of 447.45 g/mol. Its IUPAC name is 4-methoxy-3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(4-oxoquinolin-1-yl)methyl]pentan-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(4-oxoquinolin-1-yl)methyl]pentan-2-yl]benzaldehyde
PubChem CID10049268
Molecular FormulaC24H24F3NO4
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Name4-methoxy-3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(4-oxoquinolin-1-yl)methyl]pentan-2-yl]benzaldehyde
SMILESCOc1ccc(C=O)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F
InChIInChI=1S/C24H24F3NO4/c1-22(2,18-12-16(13-29)8-9-21(18)32-3)14-23(31,24(25,26)27)15-28-11-10-20(30)17-6-4-5-7-19(17)28/h4-13,31H,14-15H2,1-3H3
InChIKeyUGVCZTSSOBWRSB-UHFFFAOYSA-N
XLogP4.48
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
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 4-methoxy-3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(4-oxoquinolin-1-yl)methyl]pentan-2-yl]benzaldehyde?
The IUPAC name of 4-methoxy-3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(4-oxoquinolin-1-yl)methyl]pentan-2-yl]benzaldehyde (CID 10049268) is 4-methoxy-3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(4-oxoquinolin-1-yl)methyl]pentan-2-yl]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(4-oxoquinolin-1-yl)methyl]pentan-2-yl]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(4-oxoquinolin-1-yl)methyl]pentan-2-yl]benzaldehyde is COc1ccc(C=O)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F.
What is the InChIKey of 4-methoxy-3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(4-oxoquinolin-1-yl)methyl]pentan-2-yl]benzaldehyde?
The InChIKey is UGVCZTSSOBWRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO4/c1-22(2,18-12-16(13-29)8-9-21(18)32-3)14-23(31,24(25,26)27)15-28-11-10-20(30)17-6-4-5-7-19(17)28/h4-13,31H,14-15H2,1-3H3.
What are the key properties of 4-methoxy-3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(4-oxoquinolin-1-yl)methyl]pentan-2-yl]benzaldehyde?
4-methoxy-3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(4-oxoquinolin-1-yl)methyl]pentan-2-yl]benzaldehyde has a molecular weight of 447.45 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(4-oxoquinolin-1-yl)methyl]pentan-2-yl]benzaldehyde is sourced from PubChem (CID 10049268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).