1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene

C20H18O2 — CID 132575101

IUPAC1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene
SMILESC#C[C@H](c1ccc(OC)cc1)[C@@H](C#C)c1ccc(OC)cc1
InChIInChI=1S/C20H18O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h1-2,7-14,19-20H,3-4H3/t19-,20+
InChIKeyGWBPVIZPCCAVBR-BGYRXZFFSA-N
MW290.36 g/mol
LogP3.84
Rot. Bonds5

About 1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene

1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene (PubChem CID 132575101) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene
PubChem CID132575101
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Name1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene
SMILESC#C[C@H](c1ccc(OC)cc1)[C@@H](C#C)c1ccc(OC)cc1
InChIInChI=1S/C20H18O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h1-2,7-14,19-20H,3-4H3/t19-,20+
InChIKeyGWBPVIZPCCAVBR-BGYRXZFFSA-N
XLogP3.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.84
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

ethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate
CID 162719111
(2S,3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-methylpent-4-yn-1-one
CID 139185571
1-methoxy-4-[1-(4-methoxyphenyl)penta-1,4-diyn-3-yl]benzene
CID 58005185
1-[1-(4-methoxyphenyl)prop-2-ynyl]piperidine;hydrochloride
CID 22019021
bis(4-methoxyphenyl)methyl-trimethylazanium
CID 71485391
(4-methoxyphenyl)methanedithiol
CID 19893185
1-[fluoro-(4-methoxyphenyl)methyl]-4-methoxybenzene
CID 15206991
O-[1-(4-methoxyphenyl)ethyl]hydroxylamine
CID 55269080
1,1-bis(4-methoxyphenyl)pent-4-yn-2-ol
CID 88896998
2-(4-methoxyphenyl)pent-4-yn-1-amine
CID 84752978
carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
CID 157263215
2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile
CID 67215235

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene?
The IUPAC name of 1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene (CID 132575101) is 1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene?
The canonical SMILES for 1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene is C#C[C@H](c1ccc(OC)cc1)[C@@H](C#C)c1ccc(OC)cc1.
What is the InChIKey of 1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene?
The InChIKey is GWBPVIZPCCAVBR-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H18O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h1-2,7-14,19-20H,3-4H3/t19-,20+.
What are the key properties of 1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene?
1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene has a molecular weight of 290.36 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene is sourced from PubChem (CID 132575101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).