3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol

C16H14O2 — CID 139677228

IUPAC3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol
SMILESCc1ccc(Oc2cccc(C#CCO)c2)cc1
InChIInChI=1S/C16H14O2/c1-13-7-9-15(10-8-13)18-16-6-2-4-14(12-16)5-3-11-17/h2,4,6-10,12,17H,11H2,1H3
InChIKeyNRDPDQQDDRJMQP-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.13
Rot. Bonds2

About 3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol

3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol (PubChem CID 139677228) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol
PubChem CID139677228
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Name3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol
SMILESCc1ccc(Oc2cccc(C#CCO)c2)cc1
InChIInChI=1S/C16H14O2/c1-13-7-9-15(10-8-13)18-16-6-2-4-14(12-16)5-3-11-17/h2,4,6-10,12,17H,11H2,1H3
InChIKeyNRDPDQQDDRJMQP-UHFFFAOYSA-N
XLogP3.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol (CID 139677228) is 3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol is Cc1ccc(Oc2cccc(C#CCO)c2)cc1.
What is the InChIKey of 3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is NRDPDQQDDRJMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2/c1-13-7-9-15(10-8-13)18-16-6-2-4-14(12-16)5-3-11-17/h2,4,6-10,12,17H,11H2,1H3.
What are the key properties of 3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol?
3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 238.29 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 139677228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).