1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene

C19H20O — CID 107668986

IUPAC1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene
SMILESCCC(C)c1ccc(OCC#Cc2ccccc2)cc1
InChIInChI=1S/C19H20O/c1-3-16(2)18-11-13-19(14-12-18)20-15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14,16H,3,15H2,1-2H3
InChIKeyPXZPKPPMLOMAGX-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.63
Rot. Bonds4

About 1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene

1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene (PubChem CID 107668986) has the molecular formula C19H20O and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene
PubChem CID107668986
Molecular FormulaC19H20O
Molecular Weight264.37 g/mol
Exact Mass264.15
IUPAC Name1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene
SMILESCCC(C)c1ccc(OCC#Cc2ccccc2)cc1
InChIInChI=1S/C19H20O/c1-3-16(2)18-11-13-19(14-12-18)20-15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14,16H,3,15H2,1-2H3
InChIKeyPXZPKPPMLOMAGX-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine
CID 62340342
1-(3-phenoxyprop-1-ynyl)-4-propan-2-ylbenzene
CID 58591685
1-[4-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine
CID 62338863
N-[[5-(3-phenylprop-2-ynoxy)-2-pyridinyl]methyl]propan-2-amine
CID 79784026
1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene
CID 13313469
1-butan-2-yl-4-(2-phenylethoxy)benzene
CID 90246528
N-ethyl-1-[3-(3-phenylprop-2-ynoxy)phenyl]ethanamine
CID 62340346
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085
(1R)-1-[3-methoxy-4-(3-phenylprop-2-ynoxy)phenyl]ethanamine
CID 63366781
(1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol
CID 107720667
1-butan-2-yl-4-(1-phenylethoxy)benzene
CID 58079027

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene?
The IUPAC name of 1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene (CID 107668986) is 1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene.
What is the SMILES notation for 1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene?
The canonical SMILES for 1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene is CCC(C)c1ccc(OCC#Cc2ccccc2)cc1.
What is the InChIKey of 1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene?
The InChIKey is PXZPKPPMLOMAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O/c1-3-16(2)18-11-13-19(14-12-18)20-15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14,16H,3,15H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene?
1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene has a molecular weight of 264.37 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene is sourced from PubChem (CID 107668986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).