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

C16H13ClO2 — CID 54436236

IUPAC4-[4-(3-chlorophenoxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C16H13ClO2/c17-14-5-3-6-16(12-14)19-15-9-7-13(8-10-15)4-1-2-11-18/h3,5-10,12,18H,2,11H2
InChIKeyWKXODDNWAHPYKY-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.87
Rot. Bonds3

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

4-[4-(3-chlorophenoxy)phenyl]but-3-yn-1-ol (PubChem CID 54436236) has the molecular formula C16H13ClO2 and a molecular weight of 272.73 g/mol. Its IUPAC name is 4-[4-(3-chlorophenoxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(3-chlorophenoxy)phenyl]but-3-yn-1-ol
PubChem CID54436236
Molecular FormulaC16H13ClO2
Molecular Weight272.73 g/mol
Exact Mass272.06
IUPAC Name4-[4-(3-chlorophenoxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C16H13ClO2/c17-14-5-3-6-16(12-14)19-15-9-7-13(8-10-15)4-1-2-11-18/h3,5-10,12,18H,2,11H2
InChIKeyWKXODDNWAHPYKY-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-(4-chlorophenoxy)phenyl]but-3-yn-1-ol
CID 21322277
4-[3-[(3-chlorophenyl)methoxy]-4-fluorophenyl]but-3-yn-1-ol
CID 114675375
2-[4-(3-chlorophenoxy)phenoxy]ethanamine
CID 19881384
3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol
CID 139677228
4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 61496372
4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81315261
1-(3-bromopropoxy)-4-(3-chlorophenoxy)benzene
CID 139615693
1-chloro-3-(3-phenylprop-2-ynoxy)benzene
CID 64763813
4-(4-propoxyphenyl)but-3-yn-1-ol
CID 60800610
3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol
CID 21322306
1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene
CID 139902783
4-(6-methoxynaphthalen-2-yl)but-3-yn-1-ol
CID 54995677

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenoxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(3-chlorophenoxy)phenyl]but-3-yn-1-ol (CID 54436236) is 4-[4-(3-chlorophenoxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(3-chlorophenoxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(3-chlorophenoxy)phenyl]but-3-yn-1-ol is OCCC#Cc1ccc(Oc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[4-(3-chlorophenoxy)phenyl]but-3-yn-1-ol?
The InChIKey is WKXODDNWAHPYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO2/c17-14-5-3-6-16(12-14)19-15-9-7-13(8-10-15)4-1-2-11-18/h3,5-10,12,18H,2,11H2.
What are the key properties of 4-[4-(3-chlorophenoxy)phenyl]but-3-yn-1-ol?
4-[4-(3-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-(3-chlorophenoxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 54436236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).