6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-2-oxo-1H-quinoline-3-carbaldehyde

C15H12ClF2NO3 — CID 118953696

IUPAC6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-2-oxo-1H-quinoline-3-carbaldehyde
SMILESO=Cc1cc2cc(Cl)c(OCC3CC(F)(F)C3)cc2[nH]c1=O
InChIInChI=1S/C15H12ClF2NO3/c16-11-2-9-1-10(6-20)14(21)19-12(9)3-13(11)22-7-8-4-15(17,18)5-8/h1-3,6,8H,4-5,7H2,(H,19,21)
InChIKeyZGGWAVYGMPMZOC-UHFFFAOYSA-N
MW327.71 g/mol
LogP3.42
Rot. Bonds4

About 6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-2-oxo-1H-quinoline-3-carbaldehyde

6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-2-oxo-1H-quinoline-3-carbaldehyde (PubChem CID 118953696) has the molecular formula C15H12ClF2NO3 and a molecular weight of 327.71 g/mol. Its IUPAC name is 6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-2-oxo-1H-quinoline-3-carbaldehyde.

Molecular Properties

Compound Name6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-2-oxo-1H-quinoline-3-carbaldehyde
PubChem CID118953696
Molecular FormulaC15H12ClF2NO3
Molecular Weight327.71 g/mol
Exact Mass327.05
IUPAC Name6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-2-oxo-1H-quinoline-3-carbaldehyde
SMILESO=Cc1cc2cc(Cl)c(OCC3CC(F)(F)C3)cc2[nH]c1=O
InChIInChI=1S/C15H12ClF2NO3/c16-11-2-9-1-10(6-20)14(21)19-12(9)3-13(11)22-7-8-4-15(17,18)5-8/h1-3,6,8H,4-5,7H2,(H,19,21)
InChIKeyZGGWAVYGMPMZOC-UHFFFAOYSA-N
XLogP3.42
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.71
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-2-oxo-1H-quinoline-3-carbaldehyde?
The IUPAC name of 6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-2-oxo-1H-quinoline-3-carbaldehyde (CID 118953696) is 6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-2-oxo-1H-quinoline-3-carbaldehyde.
What is the SMILES notation for 6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-2-oxo-1H-quinoline-3-carbaldehyde?
The canonical SMILES for 6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-2-oxo-1H-quinoline-3-carbaldehyde is O=Cc1cc2cc(Cl)c(OCC3CC(F)(F)C3)cc2[nH]c1=O.
What is the InChIKey of 6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-2-oxo-1H-quinoline-3-carbaldehyde?
The InChIKey is ZGGWAVYGMPMZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO3/c16-11-2-9-1-10(6-20)14(21)19-12(9)3-13(11)22-7-8-4-15(17,18)5-8/h1-3,6,8H,4-5,7H2,(H,19,21).
What are the key properties of 6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-2-oxo-1H-quinoline-3-carbaldehyde?
6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-2-oxo-1H-quinoline-3-carbaldehyde has a molecular weight of 327.71 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-2-oxo-1H-quinoline-3-carbaldehyde is sourced from PubChem (CID 118953696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).