2-but-3-enoxy-5-[1-(4-but-3-enoxy-3,5-dichlorophenyl)-1-phenylethyl]-1,3-dichlorobenzene

C28H26Cl4O2 — CID 59168479

IUPAC2-but-3-enoxy-5-[1-(4-but-3-enoxy-3,5-dichlorophenyl)-1-phenylethyl]-1,3-dichlorobenzene
SMILESC=CCCOc1c(Cl)cc(C(C)(c2ccccc2)c2cc(Cl)c(OCCC=C)c(Cl)c2)cc1Cl
InChIInChI=1S/C28H26Cl4O2/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
InChIKeyYREPAPQQULNCJT-UHFFFAOYSA-N
MW536.33 g/mol
LogP9.56
Rot. Bonds11

About 2-but-3-enoxy-5-[1-(4-but-3-enoxy-3,5-dichlorophenyl)-1-phenylethyl]-1,3-dichlorobenzene

2-but-3-enoxy-5-[1-(4-but-3-enoxy-3,5-dichlorophenyl)-1-phenylethyl]-1,3-dichlorobenzene (PubChem CID 59168479) has the molecular formula C28H26Cl4O2 and a molecular weight of 536.33 g/mol. Its IUPAC name is 2-but-3-enoxy-5-[1-(4-but-3-enoxy-3,5-dichlorophenyl)-1-phenylethyl]-1,3-dichlorobenzene.

Molecular Properties

Compound Name2-but-3-enoxy-5-[1-(4-but-3-enoxy-3,5-dichlorophenyl)-1-phenylethyl]-1,3-dichlorobenzene
PubChem CID59168479
Molecular FormulaC28H26Cl4O2
Molecular Weight536.33 g/mol
Exact Mass534.07
IUPAC Name2-but-3-enoxy-5-[1-(4-but-3-enoxy-3,5-dichlorophenyl)-1-phenylethyl]-1,3-dichlorobenzene
SMILESC=CCCOc1c(Cl)cc(C(C)(c2ccccc2)c2cc(Cl)c(OCCC=C)c(Cl)c2)cc1Cl
InChIInChI=1S/C28H26Cl4O2/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
InChIKeyYREPAPQQULNCJT-UHFFFAOYSA-N
XLogP9.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.33
LogP ≤ 59.56
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 2-but-3-enoxy-5-[1-(4-but-3-enoxy-3,5-dichlorophenyl)-1-phenylethyl]-1,3-dichlorobenzene?
The IUPAC name of 2-but-3-enoxy-5-[1-(4-but-3-enoxy-3,5-dichlorophenyl)-1-phenylethyl]-1,3-dichlorobenzene (CID 59168479) is 2-but-3-enoxy-5-[1-(4-but-3-enoxy-3,5-dichlorophenyl)-1-phenylethyl]-1,3-dichlorobenzene.
What is the SMILES notation for 2-but-3-enoxy-5-[1-(4-but-3-enoxy-3,5-dichlorophenyl)-1-phenylethyl]-1,3-dichlorobenzene?
The canonical SMILES for 2-but-3-enoxy-5-[1-(4-but-3-enoxy-3,5-dichlorophenyl)-1-phenylethyl]-1,3-dichlorobenzene is C=CCCOc1c(Cl)cc(C(C)(c2ccccc2)c2cc(Cl)c(OCCC=C)c(Cl)c2)cc1Cl.
What is the InChIKey of 2-but-3-enoxy-5-[1-(4-but-3-enoxy-3,5-dichlorophenyl)-1-phenylethyl]-1,3-dichlorobenzene?
The InChIKey is YREPAPQQULNCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl4O2/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 2-but-3-enoxy-5-[1-(4-but-3-enoxy-3,5-dichlorophenyl)-1-phenylethyl]-1,3-dichlorobenzene?
2-but-3-enoxy-5-[1-(4-but-3-enoxy-3,5-dichlorophenyl)-1-phenylethyl]-1,3-dichlorobenzene has a molecular weight of 536.33 g/mol, XLogP of 9.56, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-5-[1-(4-but-3-enoxy-3,5-dichlorophenyl)-1-phenylethyl]-1,3-dichlorobenzene is sourced from PubChem (CID 59168479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).