[5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate

C25H29FO6 — CID 126551849

IUPAC[5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate
SMILESCc1c(OCCCCOc2ccc(F)c(OC=O)c2)ccc(C(=O)CC2CCCC2)c1O
InChIInChI=1S/C25H29FO6/c1-17-23(11-9-20(25(17)29)22(28)14-18-6-2-3-7-18)31-13-5-4-12-30-19-8-10-21(26)24(15-19)32-16-27/h8-11,15-16,18,29H,2-7,12-14H2,1H3
InChIKeyPLOHYUGPOQWBQO-UHFFFAOYSA-N
MW444.50 g/mol
LogP5.38
Rot. Bonds12

About [5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate

[5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate (PubChem CID 126551849) has the molecular formula C25H29FO6 and a molecular weight of 444.50 g/mol. Its IUPAC name is [5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate.

Molecular Properties

Compound Name[5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate
PubChem CID126551849
Molecular FormulaC25H29FO6
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name[5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate
SMILESCc1c(OCCCCOc2ccc(F)c(OC=O)c2)ccc(C(=O)CC2CCCC2)c1O
InChIInChI=1S/C25H29FO6/c1-17-23(11-9-20(25(17)29)22(28)14-18-6-2-3-7-18)31-13-5-4-12-30-19-8-10-21(26)24(15-19)32-16-27/h8-11,15-16,18,29H,2-7,12-14H2,1H3
InChIKeyPLOHYUGPOQWBQO-UHFFFAOYSA-N
XLogP5.38
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate?
The IUPAC name of [5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate (CID 126551849) is [5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate.
What is the SMILES notation for [5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate?
The canonical SMILES for [5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate is Cc1c(OCCCCOc2ccc(F)c(OC=O)c2)ccc(C(=O)CC2CCCC2)c1O.
What is the InChIKey of [5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate?
The InChIKey is PLOHYUGPOQWBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FO6/c1-17-23(11-9-20(25(17)29)22(28)14-18-6-2-3-7-18)31-13-5-4-12-30-19-8-10-21(26)24(15-19)32-16-27/h8-11,15-16,18,29H,2-7,12-14H2,1H3.
What are the key properties of [5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate?
[5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate has a molecular weight of 444.50 g/mol, XLogP of 5.38, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate is sourced from PubChem (CID 126551849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).