1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone

C20H22ClFO4 — CID 59583510

IUPAC1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(O)c1OCCC(C)c1ccc(F)cc1
InChIInChI=1S/C20H22ClFO4/c1-11(14-5-7-15(22)8-6-14)9-10-26-20-18(24)16(13(3)23)12(2)17(21)19(20)25-4/h5-8,11,24H,9-10H2,1-4H3
InChIKeyDCCYUOSFIUXCGI-UHFFFAOYSA-N
MW380.84 g/mol
LogP5.28
Rot. Bonds7

About 1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone

1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone (PubChem CID 59583510) has the molecular formula C20H22ClFO4 and a molecular weight of 380.84 g/mol. Its IUPAC name is 1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone
PubChem CID59583510
Molecular FormulaC20H22ClFO4
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC Name1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(O)c1OCCC(C)c1ccc(F)cc1
InChIInChI=1S/C20H22ClFO4/c1-11(14-5-7-15(22)8-6-14)9-10-26-20-18(24)16(13(3)23)12(2)17(21)19(20)25-4/h5-8,11,24H,9-10H2,1-4H3
InChIKeyDCCYUOSFIUXCGI-UHFFFAOYSA-N
XLogP5.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.84
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone?
The IUPAC name of 1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone (CID 59583510) is 1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone?
The canonical SMILES for 1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone is COc1c(Cl)c(C)c(C(C)=O)c(O)c1OCCC(C)c1ccc(F)cc1.
What is the InChIKey of 1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone?
The InChIKey is DCCYUOSFIUXCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFO4/c1-11(14-5-7-15(22)8-6-14)9-10-26-20-18(24)16(13(3)23)12(2)17(21)19(20)25-4/h5-8,11,24H,9-10H2,1-4H3.
What are the key properties of 1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone?
1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone has a molecular weight of 380.84 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]ethanone is sourced from PubChem (CID 59583510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).