1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene

C17H16O — CID 53349236

IUPAC1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene
SMILESCOc1ccc(C(C)C#Cc2ccccc2)cc1
InChIInChI=1S/C17H16O/c1-14(8-9-15-6-4-3-5-7-15)16-10-12-17(18-2)13-11-16/h3-7,10-14H,1-2H3
InChIKeyVGGSQZXTGOUPDH-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.85
Rot. Bonds2

About 1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene

1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene (PubChem CID 53349236) has the molecular formula C17H16O and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene.

Molecular Properties

Compound Name1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene
PubChem CID53349236
Molecular FormulaC17H16O
Molecular Weight236.31 g/mol
Exact Mass236.12
IUPAC Name1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene
SMILESCOc1ccc(C(C)C#Cc2ccccc2)cc1
InChIInChI=1S/C17H16O/c1-14(8-9-15-6-4-3-5-7-15)16-10-12-17(18-2)13-11-16/h3-7,10-14H,1-2H3
InChIKeyVGGSQZXTGOUPDH-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.85
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-methyl-4-(4-phenylbut-3-yn-2-yl)benzene
CID 102286011
1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene
CID 132575783
1-(3-chlorobut-1-ynyl)-4-methoxybenzene
CID 121218396
2-(4-methoxyphenyl)ethynyl-triphenylphosphanium
CID 23415442
4-[(1R)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]morpholine
CID 869202
4-[(3R)-3-phenylbut-1-ynyl]benzonitrile
CID 138911176
1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene
CID 135008661
(1R)-N-diphenylphosphoryl-1-(4-methoxyphenyl)-3-phenylprop-2-yn-1-amine
CID 101481551
1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione
CID 3124431
4-[2-[4-(4-phenylbut-3-yn-2-yl)phenoxy]ethyl]morpholine
CID 118384322
1-methoxy-4-(2-phenylethynoxy)benzene
CID 154395272
(2R,3S)-2-benzyl-3-(4-methoxyphenyl)-5-phenylpent-4-yn-1-ol
CID 56834337

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene?
The IUPAC name of 1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene (CID 53349236) is 1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene.
What is the SMILES notation for 1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene?
The canonical SMILES for 1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene is COc1ccc(C(C)C#Cc2ccccc2)cc1.
What is the InChIKey of 1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene?
The InChIKey is VGGSQZXTGOUPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O/c1-14(8-9-15-6-4-3-5-7-15)16-10-12-17(18-2)13-11-16/h3-7,10-14H,1-2H3.
What are the key properties of 1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene?
1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene has a molecular weight of 236.31 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene is sourced from PubChem (CID 53349236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).