5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene

C26H34BrFO4 — CID 139747898

IUPAC5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene
SMILESCCc1cc(OCC=C(F)Br)cc(CC)c1OCCCCOc1ccc(OC(C)C)cc1
InChIInChI=1S/C26H34BrFO4/c1-5-20-17-24(30-16-13-25(27)28)18-21(6-2)26(20)31-15-8-7-14-29-22-9-11-23(12-10-22)32-19(3)4/h9-13,17-19H,5-8,14-16H2,1-4H3
InChIKeyBWPTVJLSGJOQLR-UHFFFAOYSA-N
MW509.46 g/mol
LogP7.42
Rot. Bonds14

About 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene

5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene (PubChem CID 139747898) has the molecular formula C26H34BrFO4 and a molecular weight of 509.46 g/mol. Its IUPAC name is 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene.

Molecular Properties

Compound Name5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene
PubChem CID139747898
Molecular FormulaC26H34BrFO4
Molecular Weight509.46 g/mol
Exact Mass508.16
IUPAC Name5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene
SMILESCCc1cc(OCC=C(F)Br)cc(CC)c1OCCCCOc1ccc(OC(C)C)cc1
InChIInChI=1S/C26H34BrFO4/c1-5-20-17-24(30-16-13-25(27)28)18-21(6-2)26(20)31-15-8-7-14-29-22-9-11-23(12-10-22)32-19(3)4/h9-13,17-19H,5-8,14-16H2,1-4H3
InChIKeyBWPTVJLSGJOQLR-UHFFFAOYSA-N
XLogP7.42
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene?
The IUPAC name of 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene (CID 139747898) is 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene.
What is the SMILES notation for 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene?
The canonical SMILES for 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene is CCc1cc(OCC=C(F)Br)cc(CC)c1OCCCCOc1ccc(OC(C)C)cc1.
What is the InChIKey of 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene?
The InChIKey is BWPTVJLSGJOQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrFO4/c1-5-20-17-24(30-16-13-25(27)28)18-21(6-2)26(20)31-15-8-7-14-29-22-9-11-23(12-10-22)32-19(3)4/h9-13,17-19H,5-8,14-16H2,1-4H3.
What are the key properties of 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene?
5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene has a molecular weight of 509.46 g/mol, XLogP of 7.42, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene is sourced from PubChem (CID 139747898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).