[3-[4-(4-chlorophenoxy)phenyl]-3-hydroxybutyl] 3-methylbutanoate

C21H25ClO4 — CID 54167133

IUPAC[3-[4-(4-chlorophenoxy)phenyl]-3-hydroxybutyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OCCC(C)(O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClO4/c1-15(2)14-20(23)25-13-12-21(3,24)16-4-8-18(9-5-16)26-19-10-6-17(22)7-11-19/h4-11,15,24H,12-14H2,1-3H3
InChIKeyOSLBVCFELPFBLN-UHFFFAOYSA-N
MW376.88 g/mol
LogP5.32
Rot. Bonds8

About [3-[4-(4-chlorophenoxy)phenyl]-3-hydroxybutyl] 3-methylbutanoate

[3-[4-(4-chlorophenoxy)phenyl]-3-hydroxybutyl] 3-methylbutanoate (PubChem CID 54167133) has the molecular formula C21H25ClO4 and a molecular weight of 376.88 g/mol. Its IUPAC name is [3-[4-(4-chlorophenoxy)phenyl]-3-hydroxybutyl] 3-methylbutanoate.

Molecular Properties

Compound Name[3-[4-(4-chlorophenoxy)phenyl]-3-hydroxybutyl] 3-methylbutanoate
PubChem CID54167133
Molecular FormulaC21H25ClO4
Molecular Weight376.88 g/mol
Exact Mass376.14
IUPAC Name[3-[4-(4-chlorophenoxy)phenyl]-3-hydroxybutyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OCCC(C)(O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClO4/c1-15(2)14-20(23)25-13-12-21(3,24)16-4-8-18(9-5-16)26-19-10-6-17(22)7-11-19/h4-11,15,24H,12-14H2,1-3H3
InChIKeyOSLBVCFELPFBLN-UHFFFAOYSA-N
XLogP5.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.88
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chlorophenoxy)phenyl]-3-hydroxybutyl] 3-methylbutanoate?
The IUPAC name of [3-[4-(4-chlorophenoxy)phenyl]-3-hydroxybutyl] 3-methylbutanoate (CID 54167133) is [3-[4-(4-chlorophenoxy)phenyl]-3-hydroxybutyl] 3-methylbutanoate.
What is the SMILES notation for [3-[4-(4-chlorophenoxy)phenyl]-3-hydroxybutyl] 3-methylbutanoate?
The canonical SMILES for [3-[4-(4-chlorophenoxy)phenyl]-3-hydroxybutyl] 3-methylbutanoate is CC(C)CC(=O)OCCC(C)(O)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of [3-[4-(4-chlorophenoxy)phenyl]-3-hydroxybutyl] 3-methylbutanoate?
The InChIKey is OSLBVCFELPFBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO4/c1-15(2)14-20(23)25-13-12-21(3,24)16-4-8-18(9-5-16)26-19-10-6-17(22)7-11-19/h4-11,15,24H,12-14H2,1-3H3.
What are the key properties of [3-[4-(4-chlorophenoxy)phenyl]-3-hydroxybutyl] 3-methylbutanoate?
[3-[4-(4-chlorophenoxy)phenyl]-3-hydroxybutyl] 3-methylbutanoate has a molecular weight of 376.88 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-chlorophenoxy)phenyl]-3-hydroxybutyl] 3-methylbutanoate is sourced from PubChem (CID 54167133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).