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

C16H13ClO2 — CID 21322277

IUPAC4-[4-(4-chlorophenoxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClO2/c17-14-6-10-16(11-7-14)19-15-8-4-13(5-9-15)3-1-2-12-18/h4-11,18H,2,12H2
InChIKeyVPELSSCINZPATI-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.87
Rot. Bonds3

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

4-[4-(4-chlorophenoxy)phenyl]but-3-yn-1-ol (PubChem CID 21322277) has the molecular formula C16H13ClO2 and a molecular weight of 272.73 g/mol. Its IUPAC name is 4-[4-(4-chlorophenoxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(4-chlorophenoxy)phenyl]but-3-yn-1-ol
PubChem CID21322277
Molecular FormulaC16H13ClO2
Molecular Weight272.73 g/mol
Exact Mass272.06
IUPAC Name4-[4-(4-chlorophenoxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClO2/c17-14-6-10-16(11-7-14)19-15-8-4-13(5-9-15)3-1-2-12-18/h4-11,18H,2,12H2
InChIKeyVPELSSCINZPATI-UHFFFAOYSA-N
XLogP3.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.87
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

4-[4-(3-chlorophenoxy)phenyl]but-3-yn-1-ol
CID 54436236
4-(4-propoxyphenyl)but-3-yn-1-ol
CID 60800610
5-[4-(4-chlorophenoxy)phenyl]hex-3-yne-1,5-diol
CID 21322373
4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 61496372
4-(4-chlorophenyl)but-3-yn-1-amine
CID 116641356
1,4-bis(4-chlorophenoxy)benzene
CID 10996522
1-chloro-4-(4-pent-1-ynylphenyl)benzene
CID 19386294
4-[4-(4-chlorobut-1-ynyl)phenoxy]aniline
CID 170468687
2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol
CID 170468023
4-[4-(2-ethoxyethoxy)phenyl]but-3-yn-1-ol
CID 60801474
3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol
CID 21322306
4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol
CID 106705542

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenoxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(4-chlorophenoxy)phenyl]but-3-yn-1-ol (CID 21322277) is 4-[4-(4-chlorophenoxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(4-chlorophenoxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(4-chlorophenoxy)phenyl]but-3-yn-1-ol is OCCC#Cc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenoxy)phenyl]but-3-yn-1-ol?
The InChIKey is VPELSSCINZPATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO2/c17-14-6-10-16(11-7-14)19-15-8-4-13(5-9-15)3-1-2-12-18/h4-11,18H,2,12H2.
What are the key properties of 4-[4-(4-chlorophenoxy)phenyl]but-3-yn-1-ol?
4-[4-(4-chlorophenoxy)phenyl]but-3-yn-1-ol has a molecular weight of 272.73 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenoxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 21322277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).