1-[1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentanecarbonyl]cyclobutyl]butan-1-one

C27H37FO2 — CID 130328370

IUPAC1-[1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentanecarbonyl]cyclobutyl]butan-1-one
SMILESCCCC(=O)C1(C(=O)C2CCC(CCc3ccc(F)cc3C3CCCC3)C2)CCC1
InChIInChI=1S/C27H37FO2/c1-2-6-25(29)27(15-5-16-27)26(30)22-12-10-19(17-22)9-11-21-13-14-23(28)18-24(21)20-7-3-4-8-20/h13-14,18-20,22H,2-12,15-17H2,1H3
InChIKeyRXGQNTXKDVIKAL-UHFFFAOYSA-N
MW412.59 g/mol
LogP6.94
Rot. Bonds9

About 1-[1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentanecarbonyl]cyclobutyl]butan-1-one

1-[1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentanecarbonyl]cyclobutyl]butan-1-one (PubChem CID 130328370) has the molecular formula C27H37FO2 and a molecular weight of 412.59 g/mol. Its IUPAC name is 1-[1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentanecarbonyl]cyclobutyl]butan-1-one.

Molecular Properties

Compound Name1-[1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentanecarbonyl]cyclobutyl]butan-1-one
PubChem CID130328370
Molecular FormulaC27H37FO2
Molecular Weight412.59 g/mol
Exact Mass412.28
IUPAC Name1-[1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentanecarbonyl]cyclobutyl]butan-1-one
SMILESCCCC(=O)C1(C(=O)C2CCC(CCc3ccc(F)cc3C3CCCC3)C2)CCC1
InChIInChI=1S/C27H37FO2/c1-2-6-25(29)27(15-5-16-27)26(30)22-12-10-19(17-22)9-11-21-13-14-23(28)18-24(21)20-7-3-4-8-20/h13-14,18-20,22H,2-12,15-17H2,1H3
InChIKeyRXGQNTXKDVIKAL-UHFFFAOYSA-N
XLogP6.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.59
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentanecarbonyl]cyclobutyl]butan-1-one?
The IUPAC name of 1-[1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentanecarbonyl]cyclobutyl]butan-1-one (CID 130328370) is 1-[1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentanecarbonyl]cyclobutyl]butan-1-one.
What is the SMILES notation for 1-[1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentanecarbonyl]cyclobutyl]butan-1-one?
The canonical SMILES for 1-[1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentanecarbonyl]cyclobutyl]butan-1-one is CCCC(=O)C1(C(=O)C2CCC(CCc3ccc(F)cc3C3CCCC3)C2)CCC1.
What is the InChIKey of 1-[1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentanecarbonyl]cyclobutyl]butan-1-one?
The InChIKey is RXGQNTXKDVIKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FO2/c1-2-6-25(29)27(15-5-16-27)26(30)22-12-10-19(17-22)9-11-21-13-14-23(28)18-24(21)20-7-3-4-8-20/h13-14,18-20,22H,2-12,15-17H2,1H3.
What are the key properties of 1-[1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentanecarbonyl]cyclobutyl]butan-1-one?
1-[1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentanecarbonyl]cyclobutyl]butan-1-one has a molecular weight of 412.59 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[2-(2-cyclopentyl-4-fluorophenyl)ethyl]cyclopentanecarbonyl]cyclobutyl]butan-1-one is sourced from PubChem (CID 130328370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).