1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-phenylmethoxyquinolin-2-yl]ethanone

C22H15ClF7NO3 — CID 19692188

IUPAC1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-phenylmethoxyquinolin-2-yl]ethanone
SMILESCC(=O)c1nc2cc(Cl)c(OCC(F)(F)C(F)(F)C(F)(F)F)cc2cc1OCc1ccccc1
InChIInChI=1S/C22H15ClF7NO3/c1-12(32)19-18(33-10-13-5-3-2-4-6-13)8-14-7-17(15(23)9-16(14)31-19)34-11-20(24,25)21(26,27)22(28,29)30/h2-9H,10-11H2,1H3
InChIKeySCZOKAULUZUGGS-UHFFFAOYSA-N
MW509.81 g/mol
LogP6.88
Rot. Bonds8

About 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-phenylmethoxyquinolin-2-yl]ethanone

1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-phenylmethoxyquinolin-2-yl]ethanone (PubChem CID 19692188) has the molecular formula C22H15ClF7NO3 and a molecular weight of 509.81 g/mol. Its IUPAC name is 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-phenylmethoxyquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-phenylmethoxyquinolin-2-yl]ethanone
PubChem CID19692188
Molecular FormulaC22H15ClF7NO3
Molecular Weight509.81 g/mol
Exact Mass509.06
IUPAC Name1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-phenylmethoxyquinolin-2-yl]ethanone
SMILESCC(=O)c1nc2cc(Cl)c(OCC(F)(F)C(F)(F)C(F)(F)F)cc2cc1OCc1ccccc1
InChIInChI=1S/C22H15ClF7NO3/c1-12(32)19-18(33-10-13-5-3-2-4-6-13)8-14-7-17(15(23)9-16(14)31-19)34-11-20(24,25)21(26,27)22(28,29)30/h2-9H,10-11H2,1H3
InChIKeySCZOKAULUZUGGS-UHFFFAOYSA-N
XLogP6.88
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.81
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 164678243
CID 164678243
CID 15346943
CID 15346943
CID 19692185
CID 19692185
CID 19692201
CID 19692201
CID 19692204
CID 19692204
CID 19692218
CID 19692218
CID 19692225
CID 19692225
CID 19692227
CID 19692227
CID 19692235
CID 19692235
CID 19692257
CID 19692257
CID 19692260
CID 19692260
CID 19692266
CID 19692266

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-phenylmethoxyquinolin-2-yl]ethanone?
The IUPAC name of 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-phenylmethoxyquinolin-2-yl]ethanone (CID 19692188) is 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-phenylmethoxyquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-phenylmethoxyquinolin-2-yl]ethanone?
The canonical SMILES for 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-phenylmethoxyquinolin-2-yl]ethanone is CC(=O)c1nc2cc(Cl)c(OCC(F)(F)C(F)(F)C(F)(F)F)cc2cc1OCc1ccccc1.
What is the InChIKey of 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-phenylmethoxyquinolin-2-yl]ethanone?
The InChIKey is SCZOKAULUZUGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF7NO3/c1-12(32)19-18(33-10-13-5-3-2-4-6-13)8-14-7-17(15(23)9-16(14)31-19)34-11-20(24,25)21(26,27)22(28,29)30/h2-9H,10-11H2,1H3.
What are the key properties of 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-phenylmethoxyquinolin-2-yl]ethanone?
1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-phenylmethoxyquinolin-2-yl]ethanone has a molecular weight of 509.81 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-phenylmethoxyquinolin-2-yl]ethanone is sourced from PubChem (CID 19692188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).