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

C27H35ClFNO4 — CID 25254527

IUPAC1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCN2CCOCC2)c1CCCC(C)c1ccc(F)cc1
InChIInChI=1S/C27H35ClFNO4/c1-18(21-8-10-22(29)11-9-21)6-5-7-23-26(34-17-14-30-12-15-33-16-13-30)24(20(3)31)19(2)25(28)27(23)32-4/h8-11,18H,5-7,12-17H2,1-4H3
InChIKeyKXTCDYKQXOIIER-UHFFFAOYSA-N
MW492.03 g/mol
LogP5.84
Rot. Bonds11

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

1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone (PubChem CID 25254527) has the molecular formula C27H35ClFNO4 and a molecular weight of 492.03 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone
PubChem CID25254527
Molecular FormulaC27H35ClFNO4
Molecular Weight492.03 g/mol
Exact Mass491.22
IUPAC Name1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCN2CCOCC2)c1CCCC(C)c1ccc(F)cc1
InChIInChI=1S/C27H35ClFNO4/c1-18(21-8-10-22(29)11-9-21)6-5-7-23-26(34-17-14-30-12-15-33-16-13-30)24(20(3)31)19(2)25(28)27(23)32-4/h8-11,18H,5-7,12-17H2,1-4H3
InChIKeyKXTCDYKQXOIIER-UHFFFAOYSA-N
XLogP5.84
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.03
LogP ≤ 55.84
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-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone (CID 25254527) is 1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone is COc1c(Cl)c(C)c(C(C)=O)c(OCCN2CCOCC2)c1CCCC(C)c1ccc(F)cc1.
What is the InChIKey of 1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone?
The InChIKey is KXTCDYKQXOIIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFNO4/c1-18(21-8-10-22(29)11-9-21)6-5-7-23-26(34-17-14-30-12-15-33-16-13-30)24(20(3)31)19(2)25(28)27(23)32-4/h8-11,18H,5-7,12-17H2,1-4H3.
What are the key properties of 1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone?
1-[3-chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone has a molecular weight of 492.03 g/mol, XLogP of 5.84, 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-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone is sourced from PubChem (CID 25254527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).