5-[4-(4-chlorophenoxy)phenyl]hex-3-yne-1,5-diol

C18H17ClO3 — CID 21322373

IUPAC5-[4-(4-chlorophenoxy)phenyl]hex-3-yne-1,5-diol
SMILESCC(O)(C#CCCO)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClO3/c1-18(21,12-2-3-13-20)14-4-8-16(9-5-14)22-17-10-6-15(19)7-11-17/h4-11,20-21H,3,13H2,1H3
InChIKeyKWOAHRVSNUOFRM-UHFFFAOYSA-N
MW316.78 g/mol
LogP3.73
Rot. Bonds4

About 5-[4-(4-chlorophenoxy)phenyl]hex-3-yne-1,5-diol

5-[4-(4-chlorophenoxy)phenyl]hex-3-yne-1,5-diol (PubChem CID 21322373) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is 5-[4-(4-chlorophenoxy)phenyl]hex-3-yne-1,5-diol.

Molecular Properties

Compound Name5-[4-(4-chlorophenoxy)phenyl]hex-3-yne-1,5-diol
PubChem CID21322373
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Name5-[4-(4-chlorophenoxy)phenyl]hex-3-yne-1,5-diol
SMILESCC(O)(C#CCCO)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClO3/c1-18(21,12-2-3-13-20)14-4-8-16(9-5-14)22-17-10-6-15(19)7-11-17/h4-11,20-21H,3,13H2,1H3
InChIKeyKWOAHRVSNUOFRM-UHFFFAOYSA-N
XLogP3.73
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-chlorophenoxy)phenyl]hept-4-yne-1,6-diol
CID 21322310
5-[4-(2-chlorophenoxy)phenyl]hex-3-yne-1,5-diol
CID 54542089
5-[2-(4-chlorophenoxy)phenyl]hex-3-yne-1,5-diol
CID 21322336
4-[4-(4-chlorophenoxy)phenyl]but-3-yn-1-ol
CID 21322277
2-[4-(4-chlorophenoxy)phenyl]-2,2-difluoroethanol
CID 146201622
1,4-bis(4-chlorophenoxy)benzene
CID 10996522
3-[4-(2,4-dichlorophenoxy)phenyl]butane-1,3-diol
CID 21322564
2-(4-chlorophenyl)hept-5-yn-2-ol
CID 104809269
2-[4-(4-chlorophenoxy)phenoxy]-2-phenylpropan-1-ol
CID 21408011
4-[4-(3-chlorophenoxy)phenyl]but-3-yn-1-ol
CID 54436236
2-(4-chlorophenyl)hex-5-yn-2-ol
CID 63656672
3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol
CID 54340762

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenoxy)phenyl]hex-3-yne-1,5-diol?
The IUPAC name of 5-[4-(4-chlorophenoxy)phenyl]hex-3-yne-1,5-diol (CID 21322373) is 5-[4-(4-chlorophenoxy)phenyl]hex-3-yne-1,5-diol.
What is the SMILES notation for 5-[4-(4-chlorophenoxy)phenyl]hex-3-yne-1,5-diol?
The canonical SMILES for 5-[4-(4-chlorophenoxy)phenyl]hex-3-yne-1,5-diol is CC(O)(C#CCCO)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-[4-(4-chlorophenoxy)phenyl]hex-3-yne-1,5-diol?
The InChIKey is KWOAHRVSNUOFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-18(21,12-2-3-13-20)14-4-8-16(9-5-14)22-17-10-6-15(19)7-11-17/h4-11,20-21H,3,13H2,1H3.
What are the key properties of 5-[4-(4-chlorophenoxy)phenyl]hex-3-yne-1,5-diol?
5-[4-(4-chlorophenoxy)phenyl]hex-3-yne-1,5-diol has a molecular weight of 316.78 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenoxy)phenyl]hex-3-yne-1,5-diol is sourced from PubChem (CID 21322373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).