1,2,3-trimethoxy-5-[(Z)-6-(2-methoxyphenyl)hex-3-en-1,5-diynyl]benzene

C22H20O4 — CID 71652397

IUPAC1,2,3-trimethoxy-5-[(Z)-6-(2-methoxyphenyl)hex-3-en-1,5-diynyl]benzene
SMILESCOc1ccccc1C#C/C=C\C#Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H20O4/c1-23-19-14-10-9-13-18(19)12-8-6-5-7-11-17-15-20(24-2)22(26-4)21(16-17)25-3/h5-6,9-10,13-16H,1-4H3/b6-5-
InChIKeyCPKVOOHRBGTQFH-WAYWQWQTSA-N
MW348.40 g/mol
LogP3.68
Rot. Bonds4

About 1,2,3-trimethoxy-5-[(Z)-6-(2-methoxyphenyl)hex-3-en-1,5-diynyl]benzene

1,2,3-trimethoxy-5-[(Z)-6-(2-methoxyphenyl)hex-3-en-1,5-diynyl]benzene (PubChem CID 71652397) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-[(Z)-6-(2-methoxyphenyl)hex-3-en-1,5-diynyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-[(Z)-6-(2-methoxyphenyl)hex-3-en-1,5-diynyl]benzene
PubChem CID71652397
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name1,2,3-trimethoxy-5-[(Z)-6-(2-methoxyphenyl)hex-3-en-1,5-diynyl]benzene
SMILESCOc1ccccc1C#C/C=C\C#Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H20O4/c1-23-19-14-10-9-13-18(19)12-8-6-5-7-11-17-15-20(24-2)22(26-4)21(16-17)25-3/h5-6,9-10,13-16H,1-4H3/b6-5-
InChIKeyCPKVOOHRBGTQFH-WAYWQWQTSA-N
XLogP3.68
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-[(Z)-6-(2-methoxyphenyl)hex-3-en-1,5-diynyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-5-[(Z)-6-(2-methoxyphenyl)hex-3-en-1,5-diynyl]benzene (CID 71652397) is 1,2,3-trimethoxy-5-[(Z)-6-(2-methoxyphenyl)hex-3-en-1,5-diynyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-[(Z)-6-(2-methoxyphenyl)hex-3-en-1,5-diynyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-[(Z)-6-(2-methoxyphenyl)hex-3-en-1,5-diynyl]benzene is COc1ccccc1C#C/C=C\C#Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1,2,3-trimethoxy-5-[(Z)-6-(2-methoxyphenyl)hex-3-en-1,5-diynyl]benzene?
The InChIKey is CPKVOOHRBGTQFH-WAYWQWQTSA-N. The full InChI is InChI=1S/C22H20O4/c1-23-19-14-10-9-13-18(19)12-8-6-5-7-11-17-15-20(24-2)22(26-4)21(16-17)25-3/h5-6,9-10,13-16H,1-4H3/b6-5-.
What are the key properties of 1,2,3-trimethoxy-5-[(Z)-6-(2-methoxyphenyl)hex-3-en-1,5-diynyl]benzene?
1,2,3-trimethoxy-5-[(Z)-6-(2-methoxyphenyl)hex-3-en-1,5-diynyl]benzene has a molecular weight of 348.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-[(Z)-6-(2-methoxyphenyl)hex-3-en-1,5-diynyl]benzene is sourced from PubChem (CID 71652397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).