1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene

C50H58O4 — CID 102046823

IUPAC1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene
SMILESCCCCOc1ccc(C(=Cc2ccc(C=C(c3ccc(OCCCC)cc3)c3ccc(OCCCC)cc3)cc2)c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C50H58O4/c1-5-9-33-51-45-25-17-41(18-26-45)49(42-19-27-46(28-20-42)52-34-10-6-2)37-39-13-15-40(16-14-39)38-50(43-21-29-47(30-22-43)53-35-11-7-3)44-23-31-48(32-24-44)54-36-12-8-4/h13-32,37-38H,5-12,33-36H2,1-4H3
InChIKeyDTZAJQCGWMZBCC-UHFFFAOYSA-N
MW723.01 g/mol
LogP13.58
Rot. Bonds22

About 1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene

1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene (PubChem CID 102046823) has the molecular formula C50H58O4 and a molecular weight of 723.01 g/mol. Its IUPAC name is 1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene
PubChem CID102046823
Molecular FormulaC50H58O4
Molecular Weight723.01 g/mol
Exact Mass722.43
IUPAC Name1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene
SMILESCCCCOc1ccc(C(=Cc2ccc(C=C(c3ccc(OCCCC)cc3)c3ccc(OCCCC)cc3)cc2)c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C50H58O4/c1-5-9-33-51-45-25-17-41(18-26-45)49(42-19-27-46(28-20-42)52-34-10-6-2)37-39-13-15-40(16-14-39)38-50(43-21-29-47(30-22-43)53-35-11-7-3)44-23-31-48(32-24-44)54-36-12-8-4/h13-32,37-38H,5-12,33-36H2,1-4H3
InChIKeyDTZAJQCGWMZBCC-UHFFFAOYSA-N
XLogP13.58
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.01
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[2-[4-(N-[4-(4-butoxyphenyl)phenyl]-4-methylanilino)phenyl]-1-[4-(3-hydroxypropoxy)phenyl]ethenyl]phenoxy]propan-1-ol
CID 59739359
1-(2-methylprop-1-enyl)-4-tetradecoxybenzene
CID 150699958
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
2-[4-(1,2-diphenylethenyl)phenoxy]ethyl-diethylazanium chloride
CID 53446924
2-methyl-3-(4-pentoxyphenyl)prop-2-en-1-amine
CID 79324202
2-[4-[(E)-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine
CID 71776885
1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene
CID 79334916
1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene
CID 55016500
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene
CID 10996874
1,4-dipentoxybenzene
CID 18314717
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene?
The IUPAC name of 1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene (CID 102046823) is 1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene.
What is the SMILES notation for 1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene?
The canonical SMILES for 1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene is CCCCOc1ccc(C(=Cc2ccc(C=C(c3ccc(OCCCC)cc3)c3ccc(OCCCC)cc3)cc2)c2ccc(OCCCC)cc2)cc1.
What is the InChIKey of 1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene?
The InChIKey is DTZAJQCGWMZBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58O4/c1-5-9-33-51-45-25-17-41(18-26-45)49(42-19-27-46(28-20-42)52-34-10-6-2)37-39-13-15-40(16-14-39)38-50(43-21-29-47(30-22-43)53-35-11-7-3)44-23-31-48(32-24-44)54-36-12-8-4/h13-32,37-38H,5-12,33-36H2,1-4H3.
What are the key properties of 1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene?
1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene has a molecular weight of 723.01 g/mol, XLogP of 13.58, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene is sourced from PubChem (CID 102046823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).