1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone

C19H17F5O3 — CID 91053789

IUPAC1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCOc2c(F)c(F)c(F)c(F)c2F)c(C)c1
InChIInChI=1S/C19H17F5O3/c1-10-9-12(11(2)25)5-6-13(10)26-7-3-4-8-27-19-17(23)15(21)14(20)16(22)18(19)24/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyPFPDARHUKIIIGA-UHFFFAOYSA-N
MW388.33 g/mol
LogP5.13
Rot. Bonds8

About 1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone

1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone (PubChem CID 91053789) has the molecular formula C19H17F5O3 and a molecular weight of 388.33 g/mol. Its IUPAC name is 1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
PubChem CID91053789
Molecular FormulaC19H17F5O3
Molecular Weight388.33 g/mol
Exact Mass388.11
IUPAC Name1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCOc2c(F)c(F)c(F)c(F)c2F)c(C)c1
InChIInChI=1S/C19H17F5O3/c1-10-9-12(11(2)25)5-6-13(10)26-7-3-4-8-27-19-17(23)15(21)14(20)16(22)18(19)24/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyPFPDARHUKIIIGA-UHFFFAOYSA-N
XLogP5.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.33
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
CID 91376507
1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone
CID 91636342
4-(4-acetyl-2-methylphenoxy)-N-methylbutanamide
CID 113386950
1-[4-(3-ethenoxypropoxy)-3-methylphenyl]ethanone;methane
CID 158045693
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859
5-(4-fluoro-2-methylphenoxy)pentan-2-one
CID 59148010
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone
CID 112568355
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone?
The IUPAC name of 1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone (CID 91053789) is 1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCCOc2c(F)c(F)c(F)c(F)c2F)c(C)c1.
What is the InChIKey of 1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone?
The InChIKey is PFPDARHUKIIIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5O3/c1-10-9-12(11(2)25)5-6-13(10)26-7-3-4-8-27-19-17(23)15(21)14(20)16(22)18(19)24/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone?
1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone has a molecular weight of 388.33 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone is sourced from PubChem (CID 91053789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).