1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene

C24H24O6 — CID 171369103

IUPAC1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene
SMILESCOc1cc(C#C/C=C\C#Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C24H24O6/c1-25-19-13-17(14-20(26-2)23(19)29-5)11-9-7-8-10-12-18-15-21(27-3)24(30-6)22(16-18)28-4/h7-8,13-16H,1-6H3/b8-7-
InChIKeyQCJPNJGVNNMFDI-FPLPWBNLSA-N
MW408.45 g/mol
LogP3.70
Rot. Bonds6

About 1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene

1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene (PubChem CID 171369103) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene
PubChem CID171369103
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene
SMILESCOc1cc(C#C/C=C\C#Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C24H24O6/c1-25-19-13-17(14-20(26-2)23(19)29-5)11-9-7-8-10-12-18-15-21(27-3)24(30-6)22(16-18)28-4/h7-8,13-16H,1-6H3/b8-7-
InChIKeyQCJPNJGVNNMFDI-FPLPWBNLSA-N
XLogP3.70
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid
CID 54023522
1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-3-en-1-ynyl]benzene
CID 11645512
1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene
CID 11587853
2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene
CID 171920382
1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene
CID 156587898
1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene
CID 10495165
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-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one
CID 73462590
5-[2-(3,4-dihydroxy-5-methoxyphenyl)ethynyl]-2-methoxybenzene-1,3-diol
CID 171920398
5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 170457244
S-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl] 2-oxopropanethioate
CID 167484971

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene (CID 171369103) is 1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene is COc1cc(C#C/C=C\C#Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene?
The InChIKey is QCJPNJGVNNMFDI-FPLPWBNLSA-N. The full InChI is InChI=1S/C24H24O6/c1-25-19-13-17(14-20(26-2)23(19)29-5)11-9-7-8-10-12-18-15-21(27-3)24(30-6)22(16-18)28-4/h7-8,13-16H,1-6H3/b8-7-.
What are the key properties of 1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene?
1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene has a molecular weight of 408.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene is sourced from PubChem (CID 171369103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).