1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)propoxy]-4-methoxy-6-methylphenyl]ethanone

C26H33ClFNO4 — CID 25222737

IUPAC1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)propoxy]-4-methoxy-6-methylphenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCNC2CCCC2)c1OCCCc1ccc(F)cc1
InChIInChI=1S/C26H33ClFNO4/c1-17-22(18(2)30)24(33-16-14-29-21-8-4-5-9-21)26(25(31-3)23(17)27)32-15-6-7-19-10-12-20(28)13-11-19/h10-13,21,29H,4-9,14-16H2,1-3H3
InChIKeyQNOASWUUORJTHR-UHFFFAOYSA-N
MW478.00 g/mol
LogP5.92
Rot. Bonds12

About 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)propoxy]-4-methoxy-6-methylphenyl]ethanone

1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)propoxy]-4-methoxy-6-methylphenyl]ethanone (PubChem CID 25222737) has the molecular formula C26H33ClFNO4 and a molecular weight of 478.00 g/mol. Its IUPAC name is 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)propoxy]-4-methoxy-6-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)propoxy]-4-methoxy-6-methylphenyl]ethanone
PubChem CID25222737
Molecular FormulaC26H33ClFNO4
Molecular Weight478.00 g/mol
Exact Mass477.21
IUPAC Name1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)propoxy]-4-methoxy-6-methylphenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCNC2CCCC2)c1OCCCc1ccc(F)cc1
InChIInChI=1S/C26H33ClFNO4/c1-17-22(18(2)30)24(33-16-14-29-21-8-4-5-9-21)26(25(31-3)23(17)27)32-15-6-7-19-10-12-20(28)13-11-19/h10-13,21,29H,4-9,14-16H2,1-3H3
InChIKeyQNOASWUUORJTHR-UHFFFAOYSA-N
XLogP5.92
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.00
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)propoxy]-4-methoxy-6-methylphenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)propoxy]-4-methoxy-6-methylphenyl]ethanone (CID 25222737) is 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)propoxy]-4-methoxy-6-methylphenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)propoxy]-4-methoxy-6-methylphenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)propoxy]-4-methoxy-6-methylphenyl]ethanone is COc1c(Cl)c(C)c(C(C)=O)c(OCCNC2CCCC2)c1OCCCc1ccc(F)cc1.
What is the InChIKey of 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)propoxy]-4-methoxy-6-methylphenyl]ethanone?
The InChIKey is QNOASWUUORJTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFNO4/c1-17-22(18(2)30)24(33-16-14-29-21-8-4-5-9-21)26(25(31-3)23(17)27)32-15-6-7-19-10-12-20(28)13-11-19/h10-13,21,29H,4-9,14-16H2,1-3H3.
What are the key properties of 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)propoxy]-4-methoxy-6-methylphenyl]ethanone?
1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)propoxy]-4-methoxy-6-methylphenyl]ethanone has a molecular weight of 478.00 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)propoxy]-4-methoxy-6-methylphenyl]ethanone is sourced from PubChem (CID 25222737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).