1-[3-(4-chlorophenoxy)phenyl]hex-1-yn-3-ol

C18H17ClO2 — CID 21322338

IUPAC1-[3-(4-chlorophenoxy)phenyl]hex-1-yn-3-ol
SMILESCCCC(O)C#Cc1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H17ClO2/c1-2-4-16(20)10-7-14-5-3-6-18(13-14)21-17-11-8-15(19)9-12-17/h3,5-6,8-9,11-13,16,20H,2,4H2,1H3
InChIKeyJEFOIQGKFNLDAV-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.64
Rot. Bonds4

About 1-[3-(4-chlorophenoxy)phenyl]hex-1-yn-3-ol

1-[3-(4-chlorophenoxy)phenyl]hex-1-yn-3-ol (PubChem CID 21322338) has the molecular formula C18H17ClO2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)phenyl]hex-1-yn-3-ol.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)phenyl]hex-1-yn-3-ol
PubChem CID21322338
Molecular FormulaC18H17ClO2
Molecular Weight300.79 g/mol
Exact Mass300.09
IUPAC Name1-[3-(4-chlorophenoxy)phenyl]hex-1-yn-3-ol
SMILESCCCC(O)C#Cc1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H17ClO2/c1-2-4-16(20)10-7-14-5-3-6-18(13-14)21-17-11-8-15(19)9-12-17/h3,5-6,8-9,11-13,16,20H,2,4H2,1H3
InChIKeyJEFOIQGKFNLDAV-UHFFFAOYSA-N
XLogP4.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylsulfanylphenyl)hept-1-yn-3-ol
CID 146003688
1-[2-(4-fluorophenoxy)phenyl]hex-1-yn-3-ol
CID 21322388
3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol
CID 139677228
1-(4-fluoro-3-methylphenyl)hept-1-yn-3-ol
CID 146003506
5-[3-(4-fluorophenoxy)phenyl]-2,3-dimethylpent-4-yn-2-ol
CID 21322207
1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene
CID 139902783
1-chloro-4-(3-methylphenoxy)benzene;yttrium
CID 159299201
1-(4-chlorophenoxy)butan-1-ol
CID 23332143
1-[4-(4-fluorophenoxy)phenyl]pent-1-yn-3-ol
CID 21322355
1-[4-(4-chlorophenoxy)phenyl]-4-(diethylamino)butan-1-ol
CID 154295078
6-[3-(4-chlorophenoxy)phenyl]hexan-3-ylphosphane
CID 91091253
N-[1-(4-chlorophenyl)butyl]-4-phenoxyaniline
CID 4712113

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenoxy)phenyl]hex-1-yn-3-ol?
The IUPAC name of 1-[3-(4-chlorophenoxy)phenyl]hex-1-yn-3-ol (CID 21322338) is 1-[3-(4-chlorophenoxy)phenyl]hex-1-yn-3-ol.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)phenyl]hex-1-yn-3-ol?
The canonical SMILES for 1-[3-(4-chlorophenoxy)phenyl]hex-1-yn-3-ol is CCCC(O)C#Cc1cccc(Oc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[3-(4-chlorophenoxy)phenyl]hex-1-yn-3-ol?
The InChIKey is JEFOIQGKFNLDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO2/c1-2-4-16(20)10-7-14-5-3-6-18(13-14)21-17-11-8-15(19)9-12-17/h3,5-6,8-9,11-13,16,20H,2,4H2,1H3.
What are the key properties of 1-[3-(4-chlorophenoxy)phenyl]hex-1-yn-3-ol?
1-[3-(4-chlorophenoxy)phenyl]hex-1-yn-3-ol has a molecular weight of 300.79 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)phenyl]hex-1-yn-3-ol is sourced from PubChem (CID 21322338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).