1-bromo-4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzene

C27H24BrF3O — CID 67485715

IUPAC1-bromo-4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzene
SMILESC=CCC(CC=C)(COc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C27H24BrF3O/c1-3-17-26(18-4-2,22-11-13-24(28)14-12-22)19-32-25-15-7-21(8-16-25)20-5-9-23(10-6-20)27(29,30)31/h3-16H,1-2,17-19H2
InChIKeyIRDQULFWQKZWTA-UHFFFAOYSA-N
MW501.39 g/mol
LogP8.60
Rot. Bonds9

About 1-bromo-4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzene

1-bromo-4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzene (PubChem CID 67485715) has the molecular formula C27H24BrF3O and a molecular weight of 501.39 g/mol. Its IUPAC name is 1-bromo-4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzene
PubChem CID67485715
Molecular FormulaC27H24BrF3O
Molecular Weight501.39 g/mol
Exact Mass500.10
IUPAC Name1-bromo-4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzene
SMILESC=CCC(CC=C)(COc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C27H24BrF3O/c1-3-17-26(18-4-2,22-11-13-24(28)14-12-22)19-32-25-15-7-21(8-16-25)20-5-9-23(10-6-20)27(29,30)31/h3-16H,1-2,17-19H2
InChIKeyIRDQULFWQKZWTA-UHFFFAOYSA-N
XLogP8.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.39
LogP ≤ 58.60
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 1-bromo-4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzene?
The IUPAC name of 1-bromo-4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzene (CID 67485715) is 1-bromo-4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzene.
What is the SMILES notation for 1-bromo-4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzene?
The canonical SMILES for 1-bromo-4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzene is C=CCC(CC=C)(COc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzene?
The InChIKey is IRDQULFWQKZWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrF3O/c1-3-17-26(18-4-2,22-11-13-24(28)14-12-22)19-32-25-15-7-21(8-16-25)20-5-9-23(10-6-20)27(29,30)31/h3-16H,1-2,17-19H2.
What are the key properties of 1-bromo-4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzene?
1-bromo-4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzene has a molecular weight of 501.39 g/mol, XLogP of 8.60, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzene is sourced from PubChem (CID 67485715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).