4-[1-(4-carbonochloridoylphenoxy)-2,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoyl chloride

C18H8Cl2F6O4 — CID 88512011

IUPAC4-[1-(4-carbonochloridoylphenoxy)-2,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoyl chloride
SMILESO=C(Cl)c1ccc(OC2(Oc3ccc(C(=O)Cl)cc3)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C18H8Cl2F6O4/c19-13(27)9-1-5-11(6-2-9)29-18(16(23,24)15(21,22)17(18,25)26)30-12-7-3-10(4-8-12)14(20)28/h1-8H
InChIKeyZGNCJXMNKDWNPP-UHFFFAOYSA-N
MW473.15 g/mol
LogP5.52
Rot. Bonds6

About 4-[1-(4-carbonochloridoylphenoxy)-2,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoyl chloride

4-[1-(4-carbonochloridoylphenoxy)-2,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoyl chloride (PubChem CID 88512011) has the molecular formula C18H8Cl2F6O4 and a molecular weight of 473.15 g/mol. Its IUPAC name is 4-[1-(4-carbonochloridoylphenoxy)-2,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoyl chloride.

Molecular Properties

Compound Name4-[1-(4-carbonochloridoylphenoxy)-2,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoyl chloride
PubChem CID88512011
Molecular FormulaC18H8Cl2F6O4
Molecular Weight473.15 g/mol
Exact Mass471.97
IUPAC Name4-[1-(4-carbonochloridoylphenoxy)-2,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoyl chloride
SMILESO=C(Cl)c1ccc(OC2(Oc3ccc(C(=O)Cl)cc3)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C18H8Cl2F6O4/c19-13(27)9-1-5-11(6-2-9)29-18(16(23,24)15(21,22)17(18,25)26)30-12-7-3-10(4-8-12)14(20)28/h1-8H
InChIKeyZGNCJXMNKDWNPP-UHFFFAOYSA-N
XLogP5.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.15
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-carbonochloridoylphenyl) acetate
CID 2756254
4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate
CID 7158824
4-(4-phenylphenoxy)benzoyl chloride
CID 23319474
4-methylbenzoyl chloride
CID 13405
4-carbonochloridoylbenzenecarbothioic S-acid
CID 11112864
CID 11070855
CID 11070855
4-(pentafluoro-lambda6-sulfanyl)benzoyl chloride
CID 2779215
4-(2-bromoacetyl)benzoyl chloride
CID 57372356
4-(2,2,3,3-tetrafluoropropoxy)benzoyl chloride
CID 12644770
4-(2,4-difluorophenoxy)benzoyl chloride
CID 90119275
4-tris(4-carbonochloridoylphenyl)silylbenzoyl chloride
CID 102443939
(4-carbonochloridoylphenyl) 3,4-dichlorobenzoate
CID 91679824

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-carbonochloridoylphenoxy)-2,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoyl chloride?
The IUPAC name of 4-[1-(4-carbonochloridoylphenoxy)-2,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoyl chloride (CID 88512011) is 4-[1-(4-carbonochloridoylphenoxy)-2,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoyl chloride.
What is the SMILES notation for 4-[1-(4-carbonochloridoylphenoxy)-2,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoyl chloride?
The canonical SMILES for 4-[1-(4-carbonochloridoylphenoxy)-2,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoyl chloride is O=C(Cl)c1ccc(OC2(Oc3ccc(C(=O)Cl)cc3)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 4-[1-(4-carbonochloridoylphenoxy)-2,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoyl chloride?
The InChIKey is ZGNCJXMNKDWNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl2F6O4/c19-13(27)9-1-5-11(6-2-9)29-18(16(23,24)15(21,22)17(18,25)26)30-12-7-3-10(4-8-12)14(20)28/h1-8H.
What are the key properties of 4-[1-(4-carbonochloridoylphenoxy)-2,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoyl chloride?
4-[1-(4-carbonochloridoylphenoxy)-2,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoyl chloride has a molecular weight of 473.15 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-carbonochloridoylphenoxy)-2,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoyl chloride is sourced from PubChem (CID 88512011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).