1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene

C20H20O4 — CID 58607138

IUPAC1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene
SMILESC#CC=C(c1cc(OC)cc(OC)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H20O4/c1-6-7-18(14-8-9-19(23-4)20(12-14)24-5)15-10-16(21-2)13-17(11-15)22-3/h1,7-13H,2-5H3
InChIKeyDZQNMUJLJIRTDO-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.79
Rot. Bonds6

About 1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene

1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene (PubChem CID 58607138) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene
PubChem CID58607138
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene
SMILESC#CC=C(c1cc(OC)cc(OC)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H20O4/c1-6-7-18(14-8-9-19(23-4)20(12-14)24-5)15-10-16(21-2)13-17(11-15)22-3/h1,7-13H,2-5H3
InChIKeyDZQNMUJLJIRTDO-UHFFFAOYSA-N
XLogP3.79
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-1-(3,4-dimethoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene
CID 69202625
(Z)-3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 56649669
4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one
CID 69203662
3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 69202478
5-[1-(3,5-dimethoxyphenyl)prop-1-enyl]-2-methoxyphenol
CID 69203269
3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 54490093
(Z)-3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 69204300
(Z)-3-(3,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-enenitrile
CID 15908328
3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 70680959
N-(3,5-dimethoxyphenyl)-3,4-dimethoxybenzenecarbothioamide
CID 10314774
3,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enenitrile;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile;1,3-dimethoxy-5-[1-(4-methoxyphenyl)but-1-en-3-ynyl]benzene;1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene;3-(3,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)prop-2-enenitrile;2-[(3,5-dimethoxyphenyl)-(3-methoxyphenyl)methylidene]propanedinitrile;3-(3,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 161037257
3,3-bis(3,4-dimethoxyphenyl)prop-2-enal
CID 14347231

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene (CID 58607138) is 1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene is C#CC=C(c1cc(OC)cc(OC)c1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene?
The InChIKey is DZQNMUJLJIRTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-6-7-18(14-8-9-19(23-4)20(12-14)24-5)15-10-16(21-2)13-17(11-15)22-3/h1,7-13H,2-5H3.
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene?
1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene has a molecular weight of 324.38 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene is sourced from PubChem (CID 58607138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).