2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane

C30H33BrO4 — CID 59724389

IUPAC2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane
SMILESCC(c1ccc(Br)cc1)(c1ccc(OC2CCCCO2)cc1)c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C30H33BrO4/c1-30(22-8-14-25(31)15-9-22,23-10-16-26(17-11-23)34-28-6-2-4-20-32-28)24-12-18-27(19-13-24)35-29-7-3-5-21-33-29/h8-19,28-29H,2-7,20-21H2,1H3
InChIKeyYZYSALOUUONZAQ-UHFFFAOYSA-N
MW537.49 g/mol
LogP7.61
Rot. Bonds7

About 2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane

2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane (PubChem CID 59724389) has the molecular formula C30H33BrO4 and a molecular weight of 537.49 g/mol. Its IUPAC name is 2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane.

Molecular Properties

Compound Name2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane
PubChem CID59724389
Molecular FormulaC30H33BrO4
Molecular Weight537.49 g/mol
Exact Mass536.16
IUPAC Name2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane
SMILESCC(c1ccc(Br)cc1)(c1ccc(OC2CCCCO2)cc1)c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C30H33BrO4/c1-30(22-8-14-25(31)15-9-22,23-10-16-26(17-11-23)34-28-6-2-4-20-32-28)24-12-18-27(19-13-24)35-29-7-3-5-21-33-29/h8-19,28-29H,2-7,20-21H2,1H3
InChIKeyYZYSALOUUONZAQ-UHFFFAOYSA-N
XLogP7.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenol
CID 170406702
2-(4-bromophenoxy)oxane;trimethyl-[4-(oxan-2-yloxy)phenyl]silane
CID 159621581
2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59724363
trimethyl-[4-(oxan-2-yloxy)phenyl]stannane
CID 11537422
CID 168763543
CID 168763543
4-(oxan-2-yloxy)phenol
CID 11745519
2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid
CID 175556774
2-[4-[2-[4-(oxetan-2-yloxy)phenyl]propan-2-yl]phenoxy]oxetane
CID 70479359
2-(3-bromophenoxy)oxane
CID 5067264
2-(4-methoxyphenoxy)oxolane
CID 135060561
2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane
CID 123479898
4-(oxan-2-yloxy)benzoic acid
CID 11183645

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane?
The IUPAC name of 2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane (CID 59724389) is 2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane.
What is the SMILES notation for 2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane?
The canonical SMILES for 2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane is CC(c1ccc(Br)cc1)(c1ccc(OC2CCCCO2)cc1)c1ccc(OC2CCCCO2)cc1.
What is the InChIKey of 2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane?
The InChIKey is YZYSALOUUONZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrO4/c1-30(22-8-14-25(31)15-9-22,23-10-16-26(17-11-23)34-28-6-2-4-20-32-28)24-12-18-27(19-13-24)35-29-7-3-5-21-33-29/h8-19,28-29H,2-7,20-21H2,1H3.
What are the key properties of 2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane?
2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane has a molecular weight of 537.49 g/mol, XLogP of 7.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane is sourced from PubChem (CID 59724389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).