ethyl 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-3-cyclopentyl-3-hydroxypentanoate

C22H30FNO3 — CID 69058031

IUPACethyl 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-3-cyclopentyl-3-hydroxypentanoate
SMILESCCOC(=O)CC(O)(CCc1ccc(C(C)(C)C#N)c(F)c1)C1CCCC1
InChIInChI=1S/C22H30FNO3/c1-4-27-20(25)14-22(26,17-7-5-6-8-17)12-11-16-9-10-18(19(23)13-16)21(2,3)15-24/h9-10,13,17,26H,4-8,11-12,14H2,1-3H3
InChIKeyVDTKEOXKOJMVAQ-UHFFFAOYSA-N
MW375.48 g/mol
LogP4.43
Rot. Bonds8

About ethyl 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-3-cyclopentyl-3-hydroxypentanoate

ethyl 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-3-cyclopentyl-3-hydroxypentanoate (PubChem CID 69058031) has the molecular formula C22H30FNO3 and a molecular weight of 375.48 g/mol. Its IUPAC name is ethyl 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-3-cyclopentyl-3-hydroxypentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-3-cyclopentyl-3-hydroxypentanoate
PubChem CID69058031
Molecular FormulaC22H30FNO3
Molecular Weight375.48 g/mol
Exact Mass375.22
IUPAC Nameethyl 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-3-cyclopentyl-3-hydroxypentanoate
SMILESCCOC(=O)CC(O)(CCc1ccc(C(C)(C)C#N)c(F)c1)C1CCCC1
InChIInChI=1S/C22H30FNO3/c1-4-27-20(25)14-22(26,17-7-5-6-8-17)12-11-16-9-10-18(19(23)13-16)21(2,3)15-24/h9-10,13,17,26H,4-8,11-12,14H2,1-3H3
InChIKeyVDTKEOXKOJMVAQ-UHFFFAOYSA-N
XLogP4.43
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-3-cyclopentyl-3-hydroxypentanoate?
The IUPAC name of ethyl 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-3-cyclopentyl-3-hydroxypentanoate (CID 69058031) is ethyl 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-3-cyclopentyl-3-hydroxypentanoate.
What is the SMILES notation for ethyl 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-3-cyclopentyl-3-hydroxypentanoate?
The canonical SMILES for ethyl 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-3-cyclopentyl-3-hydroxypentanoate is CCOC(=O)CC(O)(CCc1ccc(C(C)(C)C#N)c(F)c1)C1CCCC1.
What is the InChIKey of ethyl 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-3-cyclopentyl-3-hydroxypentanoate?
The InChIKey is VDTKEOXKOJMVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO3/c1-4-27-20(25)14-22(26,17-7-5-6-8-17)12-11-16-9-10-18(19(23)13-16)21(2,3)15-24/h9-10,13,17,26H,4-8,11-12,14H2,1-3H3.
What are the key properties of ethyl 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-3-cyclopentyl-3-hydroxypentanoate?
ethyl 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-3-cyclopentyl-3-hydroxypentanoate has a molecular weight of 375.48 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-3-cyclopentyl-3-hydroxypentanoate is sourced from PubChem (CID 69058031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).