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

C27H35ClFNO4 — CID 25255007

IUPAC1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCNC2CCCC2)c1OCCC(C)c1ccc(F)cc1
InChIInChI=1S/C27H35ClFNO4/c1-17(20-9-11-21(29)12-10-20)13-15-33-27-25(34-16-14-30-22-7-5-6-8-22)23(19(3)31)18(2)24(28)26(27)32-4/h9-12,17,22,30H,5-8,13-16H2,1-4H3
InChIKeyJLISGBOIDPFSRD-UHFFFAOYSA-N
MW492.03 g/mol
LogP6.48
Rot. Bonds12

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

1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone (PubChem CID 25255007) has the molecular formula C27H35ClFNO4 and a molecular weight of 492.03 g/mol. Its IUPAC name is 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone
PubChem CID25255007
Molecular FormulaC27H35ClFNO4
Molecular Weight492.03 g/mol
Exact Mass491.22
IUPAC Name1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCNC2CCCC2)c1OCCC(C)c1ccc(F)cc1
InChIInChI=1S/C27H35ClFNO4/c1-17(20-9-11-21(29)12-10-20)13-15-33-27-25(34-16-14-30-22-7-5-6-8-22)23(19(3)31)18(2)24(28)26(27)32-4/h9-12,17,22,30H,5-8,13-16H2,1-4H3
InChIKeyJLISGBOIDPFSRD-UHFFFAOYSA-N
XLogP6.48
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.03
LogP ≤ 56.48
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)butoxy]-4-methoxy-6-methylphenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone (CID 25255007) is 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone is COc1c(Cl)c(C)c(C(C)=O)c(OCCNC2CCCC2)c1OCCC(C)c1ccc(F)cc1.
What is the InChIKey of 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone?
The InChIKey is JLISGBOIDPFSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFNO4/c1-17(20-9-11-21(29)12-10-20)13-15-33-27-25(34-16-14-30-22-7-5-6-8-22)23(19(3)31)18(2)24(28)26(27)32-4/h9-12,17,22,30H,5-8,13-16H2,1-4H3.
What are the key properties of 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone?
1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone has a molecular weight of 492.03 g/mol, XLogP of 6.48, 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)butoxy]-4-methoxy-6-methylphenyl]ethanone is sourced from PubChem (CID 25255007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).