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

C18H18O2 — CID 60801313

IUPAC4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
SMILESCc1cccc(COc2cccc(C#CCCO)c2)c1
InChIInChI=1S/C18H18O2/c1-15-6-4-9-17(12-15)14-20-18-10-5-8-16(13-18)7-2-3-11-19/h4-6,8-10,12-13,19H,3,11,14H2,1H3
InChIKeyDBFMYOCUEDCQGW-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.31
Rot. Bonds4

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

4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol (PubChem CID 60801313) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
PubChem CID60801313
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
SMILESCc1cccc(COc2cccc(C#CCCO)c2)c1
InChIInChI=1S/C18H18O2/c1-15-6-4-9-17(12-15)14-20-18-10-5-8-16(13-18)7-2-3-11-19/h4-6,8-10,12-13,19H,3,11,14H2,1H3
InChIKeyDBFMYOCUEDCQGW-UHFFFAOYSA-N
XLogP3.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.31
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-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 81314616
4-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 63214547
4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
CID 60801476
4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 82915423
4-[3-(ethoxymethoxy)phenyl]but-3-yn-1-ol
CID 65369770
4-[3-[(4-fluoro-2-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 114348429
4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol
CID 60800438
3-[(3-methylphenyl)methoxy]phenol
CID 39243397
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468
4-[3-(3-fluoropropoxy)phenyl]but-3-yn-1-ol
CID 81114378
4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol
CID 54974912

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol (CID 60801313) is 4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol is Cc1cccc(COc2cccc(C#CCCO)c2)c1.
What is the InChIKey of 4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol?
The InChIKey is DBFMYOCUEDCQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c1-15-6-4-9-17(12-15)14-20-18-10-5-8-16(13-18)7-2-3-11-19/h4-6,8-10,12-13,19H,3,11,14H2,1H3.
What are the key properties of 4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol?
4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol has a molecular weight of 266.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 60801313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).