[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]-(4-pyridin-2-yloxyphenyl)methanone

C27H18F5NO4 — CID 19821226

IUPAC[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]-(4-pyridin-2-yloxyphenyl)methanone
SMILESO=C(c1ccc(Oc2ccccn2)cc1)c1ccc(OC(F)(Oc2ccccc2)C(F)C(F)(F)F)cc1
InChIInChI=1S/C27H18F5NO4/c28-25(26(29,30)31)27(32,36-21-6-2-1-3-7-21)37-22-15-11-19(12-16-22)24(34)18-9-13-20(14-10-18)35-23-8-4-5-17-33-23/h1-17,25H
InChIKeyVUMFWIANMSEKFH-UHFFFAOYSA-N
MW515.43 g/mol
LogP7.09
Rot. Bonds9

About [4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]-(4-pyridin-2-yloxyphenyl)methanone

[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]-(4-pyridin-2-yloxyphenyl)methanone (PubChem CID 19821226) has the molecular formula C27H18F5NO4 and a molecular weight of 515.43 g/mol. Its IUPAC name is [4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]-(4-pyridin-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]-(4-pyridin-2-yloxyphenyl)methanone
PubChem CID19821226
Molecular FormulaC27H18F5NO4
Molecular Weight515.43 g/mol
Exact Mass515.12
IUPAC Name[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]-(4-pyridin-2-yloxyphenyl)methanone
SMILESO=C(c1ccc(Oc2ccccn2)cc1)c1ccc(OC(F)(Oc2ccccc2)C(F)C(F)(F)F)cc1
InChIInChI=1S/C27H18F5NO4/c28-25(26(29,30)31)27(32,36-21-6-2-1-3-7-21)37-22-15-11-19(12-16-22)24(34)18-9-13-20(14-10-18)35-23-8-4-5-17-33-23/h1-17,25H
InChIKeyVUMFWIANMSEKFH-UHFFFAOYSA-N
XLogP7.09
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.43
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)-4-[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]sulfanylbenzene
CID 19821208
ethane;2-phenoxypyridine
CID 90835857
(4-phenoxyphenyl)-[4-(4-phenoxyphenyl)phenyl]methanone
CID 134445747
4-(4-pyrimidin-4-yloxybenzoyl)benzoic acid
CID 58302684
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
2-diazo-1-(4-pyridin-2-yloxyphenyl)propan-1-one
CID 54342882
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
2-phenoxypyridine-4-carboxylic acid
CID 21494431
bis[4-(2-phenoxyphenoxy)phenyl]methanone
CID 19849453
[3,5-bis(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 11571089
pyridine;4-[4-(trifluoromethoxy)benzoyl]benzamide
CID 155345914
3-chloro-4-pyridin-2-yloxybenzoic acid
CID 59625693

Frequently Asked Questions

What is the IUPAC name of [4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]-(4-pyridin-2-yloxyphenyl)methanone?
The IUPAC name of [4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]-(4-pyridin-2-yloxyphenyl)methanone (CID 19821226) is [4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]-(4-pyridin-2-yloxyphenyl)methanone.
What is the SMILES notation for [4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]-(4-pyridin-2-yloxyphenyl)methanone?
The canonical SMILES for [4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]-(4-pyridin-2-yloxyphenyl)methanone is O=C(c1ccc(Oc2ccccn2)cc1)c1ccc(OC(F)(Oc2ccccc2)C(F)C(F)(F)F)cc1.
What is the InChIKey of [4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]-(4-pyridin-2-yloxyphenyl)methanone?
The InChIKey is VUMFWIANMSEKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F5NO4/c28-25(26(29,30)31)27(32,36-21-6-2-1-3-7-21)37-22-15-11-19(12-16-22)24(34)18-9-13-20(14-10-18)35-23-8-4-5-17-33-23/h1-17,25H.
What are the key properties of [4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]-(4-pyridin-2-yloxyphenyl)methanone?
[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]-(4-pyridin-2-yloxyphenyl)methanone has a molecular weight of 515.43 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]-(4-pyridin-2-yloxyphenyl)methanone is sourced from PubChem (CID 19821226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).