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

C19H20O2 — CID 60800438

IUPAC4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C19H20O2/c20-14-5-4-10-18-11-6-13-19(16-18)21-15-7-12-17-8-2-1-3-9-17/h1-3,6,8-9,11,13,16,20H,5,7,12,14-15H2
InChIKeyYWACUEMYPRUVPD-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.43
Rot. Bonds6

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

4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol (PubChem CID 60800438) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol
PubChem CID60800438
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C19H20O2/c20-14-5-4-10-18-11-6-13-19(16-18)21-15-7-12-17-8-2-1-3-9-17/h1-3,6,8-9,11,13,16,20H,5,7,12,14-15H2
InChIKeyYWACUEMYPRUVPD-UHFFFAOYSA-N
XLogP3.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-fluoropropoxy)phenyl]but-3-yn-1-ol
CID 81114378
1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene
CID 114334344
3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine
CID 114334348
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468
4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol
CID 54974912
4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 60801313
4-[3-[2-(diethylamino)ethoxy]phenyl]but-3-yn-1-ol
CID 54923470
4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
CID 60801476
4-[3-(2-propan-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol
CID 54975022
4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol
CID 63855411
4-[3-(ethoxymethoxy)phenyl]but-3-yn-1-ol
CID 65369770

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol (CID 60800438) is 4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol is OCCC#Cc1cccc(OCCCc2ccccc2)c1.
What is the InChIKey of 4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol?
The InChIKey is YWACUEMYPRUVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2/c20-14-5-4-10-18-11-6-13-19(16-18)21-15-7-12-17-8-2-1-3-9-17/h1-3,6,8-9,11,13,16,20H,5,7,12,14-15H2.
What are the key properties of 4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol?
4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol has a molecular weight of 280.37 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 60800438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).