1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanone

C28H37ClFNO4 — CID 143783691

IUPAC1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCN2CCCCC2C)c1OCCC(C)c1ccc(F)cc1
InChIInChI=1S/C28H37ClFNO4/c1-18(22-9-11-23(30)12-10-22)13-16-34-28-26(35-17-15-31-14-7-6-8-19(31)2)24(21(4)32)20(3)25(29)27(28)33-5/h9-12,18-19H,6-8,13-17H2,1-5H3
InChIKeyCIFGKERENJMAJJ-UHFFFAOYSA-N
MW506.06 g/mol
LogP6.82
Rot. Bonds11

About 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanone

1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanone (PubChem CID 143783691) has the molecular formula C28H37ClFNO4 and a molecular weight of 506.06 g/mol. Its IUPAC name is 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanone
PubChem CID143783691
Molecular FormulaC28H37ClFNO4
Molecular Weight506.06 g/mol
Exact Mass505.24
IUPAC Name1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCN2CCCCC2C)c1OCCC(C)c1ccc(F)cc1
InChIInChI=1S/C28H37ClFNO4/c1-18(22-9-11-23(30)12-10-22)13-16-34-28-26(35-17-15-31-14-7-6-8-19(31)2)24(21(4)32)20(3)25(29)27(28)33-5/h9-12,18-19H,6-8,13-17H2,1-5H3
InChIKeyCIFGKERENJMAJJ-UHFFFAOYSA-N
XLogP6.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.06
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanone?
The IUPAC name of 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanone (CID 143783691) is 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanone is COc1c(Cl)c(C)c(C(C)=O)c(OCCN2CCCCC2C)c1OCCC(C)c1ccc(F)cc1.
What is the InChIKey of 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanone?
The InChIKey is CIFGKERENJMAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClFNO4/c1-18(22-9-11-23(30)12-10-22)13-16-34-28-26(35-17-15-31-14-7-6-8-19(31)2)24(21(4)32)20(3)25(29)27(28)33-5/h9-12,18-19H,6-8,13-17H2,1-5H3.
What are the key properties of 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanone?
1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanone has a molecular weight of 506.06 g/mol, XLogP of 6.82, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanone is sourced from PubChem (CID 143783691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).