1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene

C19H16O2 — CID 58005185

IUPAC1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene
SMILESC#CC(C#Cc1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C19H16O2/c1-4-16(17-9-13-19(21-3)14-10-17)8-5-15-6-11-18(20-2)12-7-15/h1,6-7,9-14,16H,2-3H3
InChIKeyYKQHCHYDNWDHFZ-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.47
Rot. Bonds3

About 1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene

1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene (PubChem CID 58005185) has the molecular formula C19H16O2 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene
PubChem CID58005185
Molecular FormulaC19H16O2
Molecular Weight276.33 g/mol
Exact Mass276.12
IUPAC Name1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene
SMILESC#CC(C#Cc1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C19H16O2/c1-4-16(17-9-13-19(21-3)14-10-17)8-5-15-6-11-18(20-2)12-7-15/h1,6-7,9-14,16H,2-3H3
InChIKeyYKQHCHYDNWDHFZ-UHFFFAOYSA-N
XLogP3.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methoxyphenyl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium
CID 101451404
1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene
CID 132575101
1-(3-chlorobut-1-ynyl)-4-methoxybenzene
CID 121218396
1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene
CID 53349236
2-(4-methoxyphenyl)ethynyl-triphenylphosphanium
CID 23415442
1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-ol
CID 67173555
1-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-ol
CID 67563046
(1R)-1-(4-methoxyphenyl)-3-(4-propylphenyl)prop-2-yn-1-ol
CID 102125831
1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene
CID 141349431
1-[3-cyclopentyl-3-(4-methoxyphenyl)prop-1-ynyl]-4-methylbenzene
CID 177441906
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene?
The IUPAC name of 1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene (CID 58005185) is 1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene.
What is the SMILES notation for 1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene?
The canonical SMILES for 1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene is C#CC(C#Cc1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene?
The InChIKey is YKQHCHYDNWDHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2/c1-4-16(17-9-13-19(21-3)14-10-17)8-5-15-6-11-18(20-2)12-7-15/h1,6-7,9-14,16H,2-3H3.
What are the key properties of 1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene?
1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene has a molecular weight of 276.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene is sourced from PubChem (CID 58005185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).