4-[5-[5-(3,4-dimethoxyphenyl)pent-2-ynoxy]pent-3-ynyl]-1,2-dimethoxybenzene

C26H30O5 — CID 139884870

IUPAC4-[5-[5-(3,4-dimethoxyphenyl)pent-2-ynoxy]pent-3-ynyl]-1,2-dimethoxybenzene
SMILESCOc1ccc(CCC#CCOCC#CCCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C26H30O5/c1-27-23-15-13-21(19-25(23)29-3)11-7-5-9-17-31-18-10-6-8-12-22-14-16-24(28-2)26(20-22)30-4/h13-16,19-20H,7-8,11-12,17-18H2,1-4H3
InChIKeyQCSKUUIMTCBCLV-UHFFFAOYSA-N
MW422.52 g/mol
LogP4.31
Rot. Bonds10

About 4-[5-[5-(3,4-dimethoxyphenyl)pent-2-ynoxy]pent-3-ynyl]-1,2-dimethoxybenzene

4-[5-[5-(3,4-dimethoxyphenyl)pent-2-ynoxy]pent-3-ynyl]-1,2-dimethoxybenzene (PubChem CID 139884870) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is 4-[5-[5-(3,4-dimethoxyphenyl)pent-2-ynoxy]pent-3-ynyl]-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-[5-[5-(3,4-dimethoxyphenyl)pent-2-ynoxy]pent-3-ynyl]-1,2-dimethoxybenzene
PubChem CID139884870
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name4-[5-[5-(3,4-dimethoxyphenyl)pent-2-ynoxy]pent-3-ynyl]-1,2-dimethoxybenzene
SMILESCOc1ccc(CCC#CCOCC#CCCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C26H30O5/c1-27-23-15-13-21(19-25(23)29-3)11-7-5-9-17-31-18-10-6-8-12-22-14-16-24(28-2)26(20-22)30-4/h13-16,19-20H,7-8,11-12,17-18H2,1-4H3
InChIKeyQCSKUUIMTCBCLV-UHFFFAOYSA-N
XLogP4.31
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethoxy-4-pent-3-ynylbenzene
CID 54333126
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
3-(3,4-dimethoxyphenyl)-N-ethoxypropanenitrilium
CID 153340180
4-[2-[2-(3,4-dimethoxyphenyl)ethyldiselanyl]ethyl]-1,2-dimethoxybenzene
CID 13133800
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
2-(3,4-dimethoxyphenyl)ethoxy-trimethylsilane
CID 121004210
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
bis[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 5715
N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-imine
CID 10857049
2-(3,4-dimethoxyphenyl)ethylhydrazine
CID 18070259
1,2-dimethoxy-4-(4-methoxybutyl)benzene
CID 70361362
4-(4-iodobutyl)-1,2-dimethoxybenzene
CID 86035361

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(3,4-dimethoxyphenyl)pent-2-ynoxy]pent-3-ynyl]-1,2-dimethoxybenzene?
The IUPAC name of 4-[5-[5-(3,4-dimethoxyphenyl)pent-2-ynoxy]pent-3-ynyl]-1,2-dimethoxybenzene (CID 139884870) is 4-[5-[5-(3,4-dimethoxyphenyl)pent-2-ynoxy]pent-3-ynyl]-1,2-dimethoxybenzene.
What is the SMILES notation for 4-[5-[5-(3,4-dimethoxyphenyl)pent-2-ynoxy]pent-3-ynyl]-1,2-dimethoxybenzene?
The canonical SMILES for 4-[5-[5-(3,4-dimethoxyphenyl)pent-2-ynoxy]pent-3-ynyl]-1,2-dimethoxybenzene is COc1ccc(CCC#CCOCC#CCCc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 4-[5-[5-(3,4-dimethoxyphenyl)pent-2-ynoxy]pent-3-ynyl]-1,2-dimethoxybenzene?
The InChIKey is QCSKUUIMTCBCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O5/c1-27-23-15-13-21(19-25(23)29-3)11-7-5-9-17-31-18-10-6-8-12-22-14-16-24(28-2)26(20-22)30-4/h13-16,19-20H,7-8,11-12,17-18H2,1-4H3.
What are the key properties of 4-[5-[5-(3,4-dimethoxyphenyl)pent-2-ynoxy]pent-3-ynyl]-1,2-dimethoxybenzene?
4-[5-[5-(3,4-dimethoxyphenyl)pent-2-ynoxy]pent-3-ynyl]-1,2-dimethoxybenzene has a molecular weight of 422.52 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(3,4-dimethoxyphenyl)pent-2-ynoxy]pent-3-ynyl]-1,2-dimethoxybenzene is sourced from PubChem (CID 139884870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).