1,4-bis[(E)-but-2-enoxy]-2-[4-(methoxymethoxy)phenyl]-5-(4-methylphenyl)benzene

C29H32O4 — CID 118944136

IUPAC1,4-bis[(E)-but-2-enoxy]-2-[4-(methoxymethoxy)phenyl]-5-(4-methylphenyl)benzene
SMILESC/C=C/COc1cc(-c2ccc(OCOC)cc2)c(OC/C=C/C)cc1-c1ccc(C)cc1
InChIInChI=1S/C29H32O4/c1-5-7-17-31-28-20-27(24-13-15-25(16-14-24)33-21-30-4)29(32-18-8-6-2)19-26(28)23-11-9-22(3)10-12-23/h5-16,19-20H,17-18,21H2,1-4H3/b7-5+,8-6+
InChIKeyIIWBKDNMZOWZFG-KQQUZDAGSA-N
MW444.57 g/mol
LogP7.22
Rot. Bonds11

About 1,4-bis[(E)-but-2-enoxy]-2-[4-(methoxymethoxy)phenyl]-5-(4-methylphenyl)benzene

1,4-bis[(E)-but-2-enoxy]-2-[4-(methoxymethoxy)phenyl]-5-(4-methylphenyl)benzene (PubChem CID 118944136) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is 1,4-bis[(E)-but-2-enoxy]-2-[4-(methoxymethoxy)phenyl]-5-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1,4-bis[(E)-but-2-enoxy]-2-[4-(methoxymethoxy)phenyl]-5-(4-methylphenyl)benzene
PubChem CID118944136
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Name1,4-bis[(E)-but-2-enoxy]-2-[4-(methoxymethoxy)phenyl]-5-(4-methylphenyl)benzene
SMILESC/C=C/COc1cc(-c2ccc(OCOC)cc2)c(OC/C=C/C)cc1-c1ccc(C)cc1
InChIInChI=1S/C29H32O4/c1-5-7-17-31-28-20-27(24-13-15-25(16-14-24)33-21-30-4)29(32-18-8-6-2)19-26(28)23-11-9-22(3)10-12-23/h5-16,19-20H,17-18,21H2,1-4H3/b7-5+,8-6+
InChIKeyIIWBKDNMZOWZFG-KQQUZDAGSA-N
XLogP7.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(E)-but-2-enoxy]-2-[4-(methoxymethoxy)phenyl]-5-(4-methylphenyl)benzene?
The IUPAC name of 1,4-bis[(E)-but-2-enoxy]-2-[4-(methoxymethoxy)phenyl]-5-(4-methylphenyl)benzene (CID 118944136) is 1,4-bis[(E)-but-2-enoxy]-2-[4-(methoxymethoxy)phenyl]-5-(4-methylphenyl)benzene.
What is the SMILES notation for 1,4-bis[(E)-but-2-enoxy]-2-[4-(methoxymethoxy)phenyl]-5-(4-methylphenyl)benzene?
The canonical SMILES for 1,4-bis[(E)-but-2-enoxy]-2-[4-(methoxymethoxy)phenyl]-5-(4-methylphenyl)benzene is C/C=C/COc1cc(-c2ccc(OCOC)cc2)c(OC/C=C/C)cc1-c1ccc(C)cc1.
What is the InChIKey of 1,4-bis[(E)-but-2-enoxy]-2-[4-(methoxymethoxy)phenyl]-5-(4-methylphenyl)benzene?
The InChIKey is IIWBKDNMZOWZFG-KQQUZDAGSA-N. The full InChI is InChI=1S/C29H32O4/c1-5-7-17-31-28-20-27(24-13-15-25(16-14-24)33-21-30-4)29(32-18-8-6-2)19-26(28)23-11-9-22(3)10-12-23/h5-16,19-20H,17-18,21H2,1-4H3/b7-5+,8-6+.
What are the key properties of 1,4-bis[(E)-but-2-enoxy]-2-[4-(methoxymethoxy)phenyl]-5-(4-methylphenyl)benzene?
1,4-bis[(E)-but-2-enoxy]-2-[4-(methoxymethoxy)phenyl]-5-(4-methylphenyl)benzene has a molecular weight of 444.57 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(E)-but-2-enoxy]-2-[4-(methoxymethoxy)phenyl]-5-(4-methylphenyl)benzene is sourced from PubChem (CID 118944136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).