6-[4-(4-chlorophenoxy)phenyl]hept-4-yne-1,6-diol

C19H19ClO3 — CID 21322310

IUPAC6-[4-(4-chlorophenoxy)phenyl]hept-4-yne-1,6-diol
SMILESCC(O)(C#CCCCO)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H19ClO3/c1-19(22,13-3-2-4-14-21)15-5-9-17(10-6-15)23-18-11-7-16(20)8-12-18/h5-12,21-22H,2,4,14H2,1H3
InChIKeyDLGJTUYOTKFMPS-UHFFFAOYSA-N
MW330.81 g/mol
LogP4.12
Rot. Bonds5

About 6-[4-(4-chlorophenoxy)phenyl]hept-4-yne-1,6-diol

6-[4-(4-chlorophenoxy)phenyl]hept-4-yne-1,6-diol (PubChem CID 21322310) has the molecular formula C19H19ClO3 and a molecular weight of 330.81 g/mol. Its IUPAC name is 6-[4-(4-chlorophenoxy)phenyl]hept-4-yne-1,6-diol.

Molecular Properties

Compound Name6-[4-(4-chlorophenoxy)phenyl]hept-4-yne-1,6-diol
PubChem CID21322310
Molecular FormulaC19H19ClO3
Molecular Weight330.81 g/mol
Exact Mass330.10
IUPAC Name6-[4-(4-chlorophenoxy)phenyl]hept-4-yne-1,6-diol
SMILESCC(O)(C#CCCCO)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H19ClO3/c1-19(22,13-3-2-4-14-21)15-5-9-17(10-6-15)23-18-11-7-16(20)8-12-18/h5-12,21-22H,2,4,14H2,1H3
InChIKeyDLGJTUYOTKFMPS-UHFFFAOYSA-N
XLogP4.12
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-[4-(4-chlorophenoxy)phenyl]hept-4-yne-1,6-diol?
The IUPAC name of 6-[4-(4-chlorophenoxy)phenyl]hept-4-yne-1,6-diol (CID 21322310) is 6-[4-(4-chlorophenoxy)phenyl]hept-4-yne-1,6-diol.
What is the SMILES notation for 6-[4-(4-chlorophenoxy)phenyl]hept-4-yne-1,6-diol?
The canonical SMILES for 6-[4-(4-chlorophenoxy)phenyl]hept-4-yne-1,6-diol is CC(O)(C#CCCCO)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 6-[4-(4-chlorophenoxy)phenyl]hept-4-yne-1,6-diol?
The InChIKey is DLGJTUYOTKFMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO3/c1-19(22,13-3-2-4-14-21)15-5-9-17(10-6-15)23-18-11-7-16(20)8-12-18/h5-12,21-22H,2,4,14H2,1H3.
What are the key properties of 6-[4-(4-chlorophenoxy)phenyl]hept-4-yne-1,6-diol?
6-[4-(4-chlorophenoxy)phenyl]hept-4-yne-1,6-diol has a molecular weight of 330.81 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenoxy)phenyl]hept-4-yne-1,6-diol is sourced from PubChem (CID 21322310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).