1,3-dibromo-2-but-3-enoxy-5-[1-(3,5-dibromo-4-but-3-enoxyphenyl)-1-phenylethyl]benzene

C28H26Br4O2 — CID 59168498

IUPAC1,3-dibromo-2-but-3-enoxy-5-[1-(3,5-dibromo-4-but-3-enoxyphenyl)-1-phenylethyl]benzene
SMILESC=CCCOc1c(Br)cc(C(C)(c2ccccc2)c2cc(Br)c(OCCC=C)c(Br)c2)cc1Br
InChIInChI=1S/C28H26Br4O2/c1-4-6-13-33-26-22(29)15-20(16-23(26)30)28(3,19-11-9-8-10-12-19)21-17-24(31)27(25(32)18-21)34-14-7-5-2/h4-5,8-12,15-18H,1-2,6-7,13-14H2,3H3
InChIKeyUJJYGBGFGPAAEL-UHFFFAOYSA-N
MW714.13 g/mol
LogP10.00
Rot. Bonds11

About 1,3-dibromo-2-but-3-enoxy-5-[1-(3,5-dibromo-4-but-3-enoxyphenyl)-1-phenylethyl]benzene

1,3-dibromo-2-but-3-enoxy-5-[1-(3,5-dibromo-4-but-3-enoxyphenyl)-1-phenylethyl]benzene (PubChem CID 59168498) has the molecular formula C28H26Br4O2 and a molecular weight of 714.13 g/mol. Its IUPAC name is 1,3-dibromo-2-but-3-enoxy-5-[1-(3,5-dibromo-4-but-3-enoxyphenyl)-1-phenylethyl]benzene.

Molecular Properties

Compound Name1,3-dibromo-2-but-3-enoxy-5-[1-(3,5-dibromo-4-but-3-enoxyphenyl)-1-phenylethyl]benzene
PubChem CID59168498
Molecular FormulaC28H26Br4O2
Molecular Weight714.13 g/mol
Exact Mass709.87
IUPAC Name1,3-dibromo-2-but-3-enoxy-5-[1-(3,5-dibromo-4-but-3-enoxyphenyl)-1-phenylethyl]benzene
SMILESC=CCCOc1c(Br)cc(C(C)(c2ccccc2)c2cc(Br)c(OCCC=C)c(Br)c2)cc1Br
InChIInChI=1S/C28H26Br4O2/c1-4-6-13-33-26-22(29)15-20(16-23(26)30)28(3,19-11-9-8-10-12-19)21-17-24(31)27(25(32)18-21)34-14-7-5-2/h4-5,8-12,15-18H,1-2,6-7,13-14H2,3H3
InChIKeyUJJYGBGFGPAAEL-UHFFFAOYSA-N
XLogP10.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.13
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-but-3-enoxy-5-[1-(3,5-dibromo-4-but-3-enoxyphenyl)-1-phenylethyl]benzene?
The IUPAC name of 1,3-dibromo-2-but-3-enoxy-5-[1-(3,5-dibromo-4-but-3-enoxyphenyl)-1-phenylethyl]benzene (CID 59168498) is 1,3-dibromo-2-but-3-enoxy-5-[1-(3,5-dibromo-4-but-3-enoxyphenyl)-1-phenylethyl]benzene.
What is the SMILES notation for 1,3-dibromo-2-but-3-enoxy-5-[1-(3,5-dibromo-4-but-3-enoxyphenyl)-1-phenylethyl]benzene?
The canonical SMILES for 1,3-dibromo-2-but-3-enoxy-5-[1-(3,5-dibromo-4-but-3-enoxyphenyl)-1-phenylethyl]benzene is C=CCCOc1c(Br)cc(C(C)(c2ccccc2)c2cc(Br)c(OCCC=C)c(Br)c2)cc1Br.
What is the InChIKey of 1,3-dibromo-2-but-3-enoxy-5-[1-(3,5-dibromo-4-but-3-enoxyphenyl)-1-phenylethyl]benzene?
The InChIKey is UJJYGBGFGPAAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Br4O2/c1-4-6-13-33-26-22(29)15-20(16-23(26)30)28(3,19-11-9-8-10-12-19)21-17-24(31)27(25(32)18-21)34-14-7-5-2/h4-5,8-12,15-18H,1-2,6-7,13-14H2,3H3.
What are the key properties of 1,3-dibromo-2-but-3-enoxy-5-[1-(3,5-dibromo-4-but-3-enoxyphenyl)-1-phenylethyl]benzene?
1,3-dibromo-2-but-3-enoxy-5-[1-(3,5-dibromo-4-but-3-enoxyphenyl)-1-phenylethyl]benzene has a molecular weight of 714.13 g/mol, XLogP of 10.00, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-but-3-enoxy-5-[1-(3,5-dibromo-4-but-3-enoxyphenyl)-1-phenylethyl]benzene is sourced from PubChem (CID 59168498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).