1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene

C20H20O4 — CID 11587853

IUPAC1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene
SMILESCOc1ccc(C#C/C=C\c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C20H20O4/c1-21-17-11-9-15(10-12-17)7-5-6-8-16-13-18(22-2)20(24-4)19(14-16)23-3/h6,8-14H,1-4H3/b8-6-
InChIKeyXJZOTAPRBYORRG-VURMDHGXSA-N
MW324.38 g/mol
LogP3.79
Rot. Bonds5

About 1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene

1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene (PubChem CID 11587853) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene
PubChem CID11587853
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene
SMILESCOc1ccc(C#C/C=C\c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C20H20O4/c1-21-17-11-9-15(10-12-17)7-5-6-8-16-13-18(22-2)20(24-4)19(14-16)23-3/h6,8-14H,1-4H3/b8-6-
InChIKeyXJZOTAPRBYORRG-VURMDHGXSA-N
XLogP3.79
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-3-en-1-ynyl]benzene
CID 11645512
1-methoxy-4-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene
CID 11737150
1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 171369103
1-methoxy-4-[(Z)-4-methoxybut-3-en-1-ynyl]benzene
CID 10035380
1,2,3-trimethoxy-5-[3-(4-methoxyphenyl)prop-1-enyl]benzene
CID 141151486
1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54570199
5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 86208123
N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methoxybenzenesulfonamide
CID 121304384
tert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate
CID 102425561
5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid
CID 54023522
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene
CID 171920382

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene (CID 11587853) is 1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene is COc1ccc(C#C/C=C\c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene?
The InChIKey is XJZOTAPRBYORRG-VURMDHGXSA-N. The full InChI is InChI=1S/C20H20O4/c1-21-17-11-9-15(10-12-17)7-5-6-8-16-13-18(22-2)20(24-4)19(14-16)23-3/h6,8-14H,1-4H3/b8-6-.
What are the key properties of 1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene?
1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene has a molecular weight of 324.38 g/mol, XLogP of 3.79, 5 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)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene is sourced from PubChem (CID 11587853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).