2-(6-but-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6-butyl-1-fluoronaphthalene

C28H31FO — CID 139849672

IUPAC2-(6-but-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6-butyl-1-fluoronaphthalene
SMILESCC=CCOc1ccc2c(c1)CCC(c1ccc3cc(CCCC)ccc3c1F)C2
InChIInChI=1S/C28H31FO/c1-3-5-7-20-8-14-26-23(17-20)12-15-27(28(26)29)24-10-9-22-19-25(30-16-6-4-2)13-11-21(22)18-24/h4,6,8,11-15,17,19,24H,3,5,7,9-10,16,18H2,1-2H3
InChIKeyWWGAJIJPZRUINA-UHFFFAOYSA-N
MW402.55 g/mol
LogP7.55
Rot. Bonds7

About 2-(6-but-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6-butyl-1-fluoronaphthalene

2-(6-but-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6-butyl-1-fluoronaphthalene (PubChem CID 139849672) has the molecular formula C28H31FO and a molecular weight of 402.55 g/mol. Its IUPAC name is 2-(6-but-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6-butyl-1-fluoronaphthalene.

Molecular Properties

Compound Name2-(6-but-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6-butyl-1-fluoronaphthalene
PubChem CID139849672
Molecular FormulaC28H31FO
Molecular Weight402.55 g/mol
Exact Mass402.24
IUPAC Name2-(6-but-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6-butyl-1-fluoronaphthalene
SMILESCC=CCOc1ccc2c(c1)CCC(c1ccc3cc(CCCC)ccc3c1F)C2
InChIInChI=1S/C28H31FO/c1-3-5-7-20-8-14-26-23(17-20)12-15-27(28(26)29)24-10-9-22-19-25(30-16-6-4-2)13-11-21(22)18-24/h4,6,8,11-15,17,19,24H,3,5,7,9-10,16,18H2,1-2H3
InChIKeyWWGAJIJPZRUINA-UHFFFAOYSA-N
XLogP7.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.55
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-but-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6-butyl-1-fluoronaphthalene?
The IUPAC name of 2-(6-but-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6-butyl-1-fluoronaphthalene (CID 139849672) is 2-(6-but-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6-butyl-1-fluoronaphthalene.
What is the SMILES notation for 2-(6-but-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6-butyl-1-fluoronaphthalene?
The canonical SMILES for 2-(6-but-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6-butyl-1-fluoronaphthalene is CC=CCOc1ccc2c(c1)CCC(c1ccc3cc(CCCC)ccc3c1F)C2.
What is the InChIKey of 2-(6-but-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6-butyl-1-fluoronaphthalene?
The InChIKey is WWGAJIJPZRUINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FO/c1-3-5-7-20-8-14-26-23(17-20)12-15-27(28(26)29)24-10-9-22-19-25(30-16-6-4-2)13-11-21(22)18-24/h4,6,8,11-15,17,19,24H,3,5,7,9-10,16,18H2,1-2H3.
What are the key properties of 2-(6-but-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6-butyl-1-fluoronaphthalene?
2-(6-but-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6-butyl-1-fluoronaphthalene has a molecular weight of 402.55 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-but-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6-butyl-1-fluoronaphthalene is sourced from PubChem (CID 139849672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).