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

C19H17F5O4 — CID 91376507

IUPAC1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H17F5O4/c1-10(25)11-5-6-12(13(9-11)26-2)27-7-3-4-8-28-19-17(23)15(21)14(20)16(22)18(19)24/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyQKPJAJCRXGMZEL-UHFFFAOYSA-N
MW404.33 g/mol
LogP4.83
Rot. Bonds9

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

1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone (PubChem CID 91376507) has the molecular formula C19H17F5O4 and a molecular weight of 404.33 g/mol. Its IUPAC name is 1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
PubChem CID91376507
Molecular FormulaC19H17F5O4
Molecular Weight404.33 g/mol
Exact Mass404.10
IUPAC Name1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H17F5O4/c1-10(25)11-5-6-12(13(9-11)26-2)27-7-3-4-8-28-19-17(23)15(21)14(20)16(22)18(19)24/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyQKPJAJCRXGMZEL-UHFFFAOYSA-N
XLogP4.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
CID 91053789
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992980
6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710593
3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 24677627
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone?
The IUPAC name of 1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone (CID 91376507) is 1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCCOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone?
The InChIKey is QKPJAJCRXGMZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5O4/c1-10(25)11-5-6-12(13(9-11)26-2)27-7-3-4-8-28-19-17(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-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone?
1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone has a molecular weight of 404.33 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone is sourced from PubChem (CID 91376507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).