1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene

C19H20O — CID 144608407

IUPAC1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene
SMILESC#CCOCc1ccc(-c2ccc(CCC)cc2)cc1
InChIInChI=1S/C19H20O/c1-3-5-16-6-10-18(11-7-16)19-12-8-17(9-13-19)15-20-14-4-2/h2,6-13H,3,5,14-15H2,1H3
InChIKeyVJDGYHNPHGXBOC-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.46
Rot. Bonds6

About 1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene

1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene (PubChem CID 144608407) has the molecular formula C19H20O and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene.

Molecular Properties

Compound Name1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene
PubChem CID144608407
Molecular FormulaC19H20O
Molecular Weight264.37 g/mol
Exact Mass264.15
IUPAC Name1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene
SMILESC#CCOCc1ccc(-c2ccc(CCC)cc2)cc1
InChIInChI=1S/C19H20O/c1-3-5-16-6-10-18(11-7-16)19-12-8-17(9-13-19)15-20-14-4-2/h2,6-13H,3,5,14-15H2,1H3
InChIKeyVJDGYHNPHGXBOC-UHFFFAOYSA-N
XLogP4.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline
CID 144608426
1-but-3-ynyl-4-propylbenzene
CID 57182536
1-ethyl-4-[4-(4-propylphenyl)phenyl]benzene
CID 58975771
1-methyl-4-(4-propylphenyl)benzene
CID 157416879
1-methyl-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzene
CID 140875006
ethane;1-ethyl-4-(4-propylphenyl)benzene
CID 142388235
molecular hydrogen;1-propyl-4-prop-2-ynylbenzene
CID 153330140
1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene
CID 67893959
1-butyl-4-[(4-butylphenyl)methoxymethyl]benzene
CID 21471119
4-[3-[4-(4-propylphenyl)phenyl]propyl]phenol
CID 59265255
ethoxymethylbenzene;propylbenzene
CID 174975433
1-propyl-4-[2-[2-(4-propylphenyl)ethoxy]ethyl]benzene
CID 167637922

Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene?
The IUPAC name of 1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene (CID 144608407) is 1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene.
What is the SMILES notation for 1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene?
The canonical SMILES for 1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene is C#CCOCc1ccc(-c2ccc(CCC)cc2)cc1.
What is the InChIKey of 1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene?
The InChIKey is VJDGYHNPHGXBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O/c1-3-5-16-6-10-18(11-7-16)19-12-8-17(9-13-19)15-20-14-4-2/h2,6-13H,3,5,14-15H2,1H3.
What are the key properties of 1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene?
1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene has a molecular weight of 264.37 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene is sourced from PubChem (CID 144608407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).