1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-pyridin-2-ylethoxy)phenyl]ethanone

C28H31ClFNO3 — CID 25254526

IUPAC1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-pyridin-2-ylethoxy)phenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCc2ccccn2)c1CCCC(C)c1ccc(F)cc1
InChIInChI=1S/C28H31ClFNO3/c1-18(21-11-13-22(30)14-12-21)8-7-10-24-27(34-17-15-23-9-5-6-16-31-23)25(20(3)32)19(2)26(29)28(24)33-4/h5-6,9,11-14,16,18H,7-8,10,15,17H2,1-4H3
InChIKeyFOXXBOZZEZOPJH-UHFFFAOYSA-N
MW484.01 g/mol
LogP7.14
Rot. Bonds11

About 1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-pyridin-2-ylethoxy)phenyl]ethanone

1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-pyridin-2-ylethoxy)phenyl]ethanone (PubChem CID 25254526) has the molecular formula C28H31ClFNO3 and a molecular weight of 484.01 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-pyridin-2-ylethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-pyridin-2-ylethoxy)phenyl]ethanone
PubChem CID25254526
Molecular FormulaC28H31ClFNO3
Molecular Weight484.01 g/mol
Exact Mass483.20
IUPAC Name1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-pyridin-2-ylethoxy)phenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCc2ccccn2)c1CCCC(C)c1ccc(F)cc1
InChIInChI=1S/C28H31ClFNO3/c1-18(21-11-13-22(30)14-12-21)8-7-10-24-27(34-17-15-23-9-5-6-16-31-23)25(20(3)32)19(2)26(29)28(24)33-4/h5-6,9,11-14,16,18H,7-8,10,15,17H2,1-4H3
InChIKeyFOXXBOZZEZOPJH-UHFFFAOYSA-N
XLogP7.14
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.01
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-pyridin-2-ylethoxy)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-pyridin-2-ylethoxy)phenyl]ethanone (CID 25254526) is 1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-pyridin-2-ylethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-pyridin-2-ylethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-pyridin-2-ylethoxy)phenyl]ethanone is COc1c(Cl)c(C)c(C(C)=O)c(OCCc2ccccn2)c1CCCC(C)c1ccc(F)cc1.
What is the InChIKey of 1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-pyridin-2-ylethoxy)phenyl]ethanone?
The InChIKey is FOXXBOZZEZOPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFNO3/c1-18(21-11-13-22(30)14-12-21)8-7-10-24-27(34-17-15-23-9-5-6-16-31-23)25(20(3)32)19(2)26(29)28(24)33-4/h5-6,9,11-14,16,18H,7-8,10,15,17H2,1-4H3.
What are the key properties of 1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-pyridin-2-ylethoxy)phenyl]ethanone?
1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-pyridin-2-ylethoxy)phenyl]ethanone has a molecular weight of 484.01 g/mol, XLogP of 7.14, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-pyridin-2-ylethoxy)phenyl]ethanone is sourced from PubChem (CID 25254526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).