2-[4-(2-chlorophenoxy)phenyl]-6-(oxan-2-yloxy)hex-3-yn-2-ol

C23H25ClO4 — CID 54101328

IUPAC2-[4-(2-chlorophenoxy)phenyl]-6-(oxan-2-yloxy)hex-3-yn-2-ol
SMILESCC(O)(C#CCCOC1CCCCO1)c1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C23H25ClO4/c1-23(25,15-5-7-17-27-22-10-4-6-16-26-22)18-11-13-19(14-12-18)28-21-9-3-2-8-20(21)24/h2-3,8-9,11-14,22,25H,4,6-7,10,16-17H2,1H3
InChIKeyNARZHDFUDNYHFV-UHFFFAOYSA-N
MW400.90 g/mol
LogP5.28
Rot. Bonds6

About 2-[4-(2-chlorophenoxy)phenyl]-6-(oxan-2-yloxy)hex-3-yn-2-ol

2-[4-(2-chlorophenoxy)phenyl]-6-(oxan-2-yloxy)hex-3-yn-2-ol (PubChem CID 54101328) has the molecular formula C23H25ClO4 and a molecular weight of 400.90 g/mol. Its IUPAC name is 2-[4-(2-chlorophenoxy)phenyl]-6-(oxan-2-yloxy)hex-3-yn-2-ol.

Molecular Properties

Compound Name2-[4-(2-chlorophenoxy)phenyl]-6-(oxan-2-yloxy)hex-3-yn-2-ol
PubChem CID54101328
Molecular FormulaC23H25ClO4
Molecular Weight400.90 g/mol
Exact Mass400.14
IUPAC Name2-[4-(2-chlorophenoxy)phenyl]-6-(oxan-2-yloxy)hex-3-yn-2-ol
SMILESCC(O)(C#CCCOC1CCCCO1)c1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C23H25ClO4/c1-23(25,15-5-7-17-27-22-10-4-6-16-26-22)18-11-13-19(14-12-18)28-21-9-3-2-8-20(21)24/h2-3,8-9,11-14,22,25H,4,6-7,10,16-17H2,1H3
InChIKeyNARZHDFUDNYHFV-UHFFFAOYSA-N
XLogP5.28
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.90
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenoxy)phenyl]-6-(oxan-2-yloxy)hex-3-yn-2-ol?
The IUPAC name of 2-[4-(2-chlorophenoxy)phenyl]-6-(oxan-2-yloxy)hex-3-yn-2-ol (CID 54101328) is 2-[4-(2-chlorophenoxy)phenyl]-6-(oxan-2-yloxy)hex-3-yn-2-ol.
What is the SMILES notation for 2-[4-(2-chlorophenoxy)phenyl]-6-(oxan-2-yloxy)hex-3-yn-2-ol?
The canonical SMILES for 2-[4-(2-chlorophenoxy)phenyl]-6-(oxan-2-yloxy)hex-3-yn-2-ol is CC(O)(C#CCCOC1CCCCO1)c1ccc(Oc2ccccc2Cl)cc1.
What is the InChIKey of 2-[4-(2-chlorophenoxy)phenyl]-6-(oxan-2-yloxy)hex-3-yn-2-ol?
The InChIKey is NARZHDFUDNYHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO4/c1-23(25,15-5-7-17-27-22-10-4-6-16-26-22)18-11-13-19(14-12-18)28-21-9-3-2-8-20(21)24/h2-3,8-9,11-14,22,25H,4,6-7,10,16-17H2,1H3.
What are the key properties of 2-[4-(2-chlorophenoxy)phenyl]-6-(oxan-2-yloxy)hex-3-yn-2-ol?
2-[4-(2-chlorophenoxy)phenyl]-6-(oxan-2-yloxy)hex-3-yn-2-ol has a molecular weight of 400.90 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenoxy)phenyl]-6-(oxan-2-yloxy)hex-3-yn-2-ol is sourced from PubChem (CID 54101328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).