[2-(2-methylpropoxycarbonyl)-2-(1-phenylethyl)cyclopentyl] 4-methylbenzoate

C26H32O4 — CID 158652345

IUPAC[2-(2-methylpropoxycarbonyl)-2-(1-phenylethyl)cyclopentyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2CCCC2(C(=O)OCC(C)C)C(C)c2ccccc2)cc1
InChIInChI=1S/C26H32O4/c1-18(2)17-29-25(28)26(20(4)21-9-6-5-7-10-21)16-8-11-23(26)30-24(27)22-14-12-19(3)13-15-22/h5-7,9-10,12-15,18,20,23H,8,11,16-17H2,1-4H3
InChIKeyIBSBKHYJXYBBRG-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.69
Rot. Bonds7

About [2-(2-methylpropoxycarbonyl)-2-(1-phenylethyl)cyclopentyl] 4-methylbenzoate

[2-(2-methylpropoxycarbonyl)-2-(1-phenylethyl)cyclopentyl] 4-methylbenzoate (PubChem CID 158652345) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is [2-(2-methylpropoxycarbonyl)-2-(1-phenylethyl)cyclopentyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(2-methylpropoxycarbonyl)-2-(1-phenylethyl)cyclopentyl] 4-methylbenzoate
PubChem CID158652345
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name[2-(2-methylpropoxycarbonyl)-2-(1-phenylethyl)cyclopentyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2CCCC2(C(=O)OCC(C)C)C(C)c2ccccc2)cc1
InChIInChI=1S/C26H32O4/c1-18(2)17-29-25(28)26(20(4)21-9-6-5-7-10-21)16-8-11-23(26)30-24(27)22-14-12-19(3)13-15-22/h5-7,9-10,12-15,18,20,23H,8,11,16-17H2,1-4H3
InChIKeyIBSBKHYJXYBBRG-UHFFFAOYSA-N
XLogP5.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropoxycarbonyl)-2-(1-phenylethyl)cyclopentyl] 4-methylbenzoate?
The IUPAC name of [2-(2-methylpropoxycarbonyl)-2-(1-phenylethyl)cyclopentyl] 4-methylbenzoate (CID 158652345) is [2-(2-methylpropoxycarbonyl)-2-(1-phenylethyl)cyclopentyl] 4-methylbenzoate.
What is the SMILES notation for [2-(2-methylpropoxycarbonyl)-2-(1-phenylethyl)cyclopentyl] 4-methylbenzoate?
The canonical SMILES for [2-(2-methylpropoxycarbonyl)-2-(1-phenylethyl)cyclopentyl] 4-methylbenzoate is Cc1ccc(C(=O)OC2CCCC2(C(=O)OCC(C)C)C(C)c2ccccc2)cc1.
What is the InChIKey of [2-(2-methylpropoxycarbonyl)-2-(1-phenylethyl)cyclopentyl] 4-methylbenzoate?
The InChIKey is IBSBKHYJXYBBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c1-18(2)17-29-25(28)26(20(4)21-9-6-5-7-10-21)16-8-11-23(26)30-24(27)22-14-12-19(3)13-15-22/h5-7,9-10,12-15,18,20,23H,8,11,16-17H2,1-4H3.
What are the key properties of [2-(2-methylpropoxycarbonyl)-2-(1-phenylethyl)cyclopentyl] 4-methylbenzoate?
[2-(2-methylpropoxycarbonyl)-2-(1-phenylethyl)cyclopentyl] 4-methylbenzoate has a molecular weight of 408.54 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropoxycarbonyl)-2-(1-phenylethyl)cyclopentyl] 4-methylbenzoate is sourced from PubChem (CID 158652345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).