1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene

C20H22O3 — CID 10495165

IUPAC1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene
SMILESCOc1cc(C#Cc2ccc(C(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C20H22O3/c1-14(2)17-10-8-15(9-11-17)6-7-16-12-18(21-3)20(23-5)19(13-16)22-4/h8-14H,1-5H3
InChIKeyTUQXTYSSRSJOJN-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.24
Rot. Bonds4

About 1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene

1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene (PubChem CID 10495165) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene
PubChem CID10495165
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene
SMILESCOc1cc(C#Cc2ccc(C(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C20H22O3/c1-14(2)17-10-8-15(9-11-17)6-7-16-12-18(21-3)20(23-5)19(13-16)22-4/h8-14H,1-5H3
InChIKeyTUQXTYSSRSJOJN-UHFFFAOYSA-N
XLogP4.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene
CID 171920382
5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene
CID 10590035
5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 174877647
1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 171369103
5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459628
5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 170457244
N-hydroxy-N-[1-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethyl]acetamide
CID 19769882
3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100338
3,4,5-trimethoxy-N'-(4-propan-2-ylphenyl)sulfonylbenzohydrazide
CID 8523659
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
4-(4-propan-2-ylphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 58712207
N-[1-(3,4,5-trimethoxyphenyl)ethyl]hydroxylamine
CID 82684824

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene (CID 10495165) is 1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene is COc1cc(C#Cc2ccc(C(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of 1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene?
The InChIKey is TUQXTYSSRSJOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-14(2)17-10-8-15(9-11-17)6-7-16-12-18(21-3)20(23-5)19(13-16)22-4/h8-14H,1-5H3.
What are the key properties of 1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene?
1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene has a molecular weight of 310.39 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene is sourced from PubChem (CID 10495165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).