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

C28H38FNO4 — CID 91178935

IUPAC1-[2-[2-(cyclopentylamino)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-5,6-dimethylphenyl]ethanone
SMILESCOc1c(C)c(C)c(C(C)=O)c(OCCNC2CCCC2)c1OCCCCc1ccccc1F
InChIInChI=1S/C28H38FNO4/c1-19-20(2)26(32-4)28(33-17-10-9-12-22-11-5-8-15-24(22)29)27(25(19)21(3)31)34-18-16-30-23-13-6-7-14-23/h5,8,11,15,23,30H,6-7,9-10,12-14,16-18H2,1-4H3
InChIKeyUIVCBWUBBWZFIR-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.97
Rot. Bonds13

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

1-[2-[2-(cyclopentylamino)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-5,6-dimethylphenyl]ethanone (PubChem CID 91178935) has the molecular formula C28H38FNO4 and a molecular weight of 471.61 g/mol. Its IUPAC name is 1-[2-[2-(cyclopentylamino)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-5,6-dimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(cyclopentylamino)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-5,6-dimethylphenyl]ethanone
PubChem CID91178935
Molecular FormulaC28H38FNO4
Molecular Weight471.61 g/mol
Exact Mass471.28
IUPAC Name1-[2-[2-(cyclopentylamino)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-5,6-dimethylphenyl]ethanone
SMILESCOc1c(C)c(C)c(C(C)=O)c(OCCNC2CCCC2)c1OCCCCc1ccccc1F
InChIInChI=1S/C28H38FNO4/c1-19-20(2)26(32-4)28(33-17-10-9-12-22-11-5-8-15-24(22)29)27(25(19)21(3)31)34-18-16-30-23-13-6-7-14-23/h5,8,11,15,23,30H,6-7,9-10,12-14,16-18H2,1-4H3
InChIKeyUIVCBWUBBWZFIR-UHFFFAOYSA-N
XLogP5.97
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.97
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-[2-[2-(cyclopentylamino)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-5,6-dimethylphenyl]ethanone?
The IUPAC name of 1-[2-[2-(cyclopentylamino)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-5,6-dimethylphenyl]ethanone (CID 91178935) is 1-[2-[2-(cyclopentylamino)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-5,6-dimethylphenyl]ethanone.
What is the SMILES notation for 1-[2-[2-(cyclopentylamino)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-5,6-dimethylphenyl]ethanone?
The canonical SMILES for 1-[2-[2-(cyclopentylamino)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-5,6-dimethylphenyl]ethanone is COc1c(C)c(C)c(C(C)=O)c(OCCNC2CCCC2)c1OCCCCc1ccccc1F.
What is the InChIKey of 1-[2-[2-(cyclopentylamino)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-5,6-dimethylphenyl]ethanone?
The InChIKey is UIVCBWUBBWZFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FNO4/c1-19-20(2)26(32-4)28(33-17-10-9-12-22-11-5-8-15-24(22)29)27(25(19)21(3)31)34-18-16-30-23-13-6-7-14-23/h5,8,11,15,23,30H,6-7,9-10,12-14,16-18H2,1-4H3.
What are the key properties of 1-[2-[2-(cyclopentylamino)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-5,6-dimethylphenyl]ethanone?
1-[2-[2-(cyclopentylamino)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-5,6-dimethylphenyl]ethanone has a molecular weight of 471.61 g/mol, XLogP of 5.97, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(cyclopentylamino)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-5,6-dimethylphenyl]ethanone is sourced from PubChem (CID 91178935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).