1-[(E)-2,3-dichloro-1,4,4-tris(4-methylphenyl)but-2-enyl]-4-methylbenzene

C32H30Cl2 — CID 134884797

IUPAC1-[(E)-2,3-dichloro-1,4,4-tris(4-methylphenyl)but-2-enyl]-4-methylbenzene
SMILESCc1ccc(C(/C(Cl)=C(\Cl)C(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H30Cl2/c1-21-5-13-25(14-6-21)29(26-15-7-22(2)8-16-26)31(33)32(34)30(27-17-9-23(3)10-18-27)28-19-11-24(4)12-20-28/h5-20,29-30H,1-4H3/b32-31+
InChIKeyGLZZNXMDEIWCFU-QNEJGDQOSA-N
MW485.50 g/mol
LogP9.57
Rot. Bonds6

About 1-[(E)-2,3-dichloro-1,4,4-tris(4-methylphenyl)but-2-enyl]-4-methylbenzene

1-[(E)-2,3-dichloro-1,4,4-tris(4-methylphenyl)but-2-enyl]-4-methylbenzene (PubChem CID 134884797) has the molecular formula C32H30Cl2 and a molecular weight of 485.50 g/mol. Its IUPAC name is 1-[(E)-2,3-dichloro-1,4,4-tris(4-methylphenyl)but-2-enyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-2,3-dichloro-1,4,4-tris(4-methylphenyl)but-2-enyl]-4-methylbenzene
PubChem CID134884797
Molecular FormulaC32H30Cl2
Molecular Weight485.50 g/mol
Exact Mass484.17
IUPAC Name1-[(E)-2,3-dichloro-1,4,4-tris(4-methylphenyl)but-2-enyl]-4-methylbenzene
SMILESCc1ccc(C(/C(Cl)=C(\Cl)C(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H30Cl2/c1-21-5-13-25(14-6-21)29(26-15-7-22(2)8-16-26)31(33)32(34)30(27-17-9-23(3)10-18-27)28-19-11-24(4)12-20-28/h5-20,29-30H,1-4H3/b32-31+
InChIKeyGLZZNXMDEIWCFU-QNEJGDQOSA-N
XLogP9.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(4-methylphenyl)propanoyl chloride
CID 14946079
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol
CID 112575230
3-methyl-2-(4-methylphenyl)butanoyl chloride
CID 14359807
(1R)-2-chloro-1-(4-methylphenyl)ethanol
CID 79006103
[fluoro-(4-methylphenyl)methyl]phosphane
CID 144982397
(4-methylphenyl)-[4-(4-methylphenyl)phenyl]methanol
CID 143325793
amino-(4-methylphenyl)methanol
CID 70304176
1-[(1Z,4E)-1,5-dichloro-1,5-bis(4-methylphenyl)penta-1,4-dien-3-yl]-4-methylbenzene
CID 15526799
1,1-dichloroethane;1,4-xylene
CID 70558607
(4-methylphenyl)-propan-2-yloxymethanol
CID 148608067
dichlororuthenium;1-methyl-4-propan-2-ylbenzene
CID 11141294
bis(dichloroosmium);bis(1-methyl-4-propan-2-ylbenzene)
CID 10952856

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2,3-dichloro-1,4,4-tris(4-methylphenyl)but-2-enyl]-4-methylbenzene?
The IUPAC name of 1-[(E)-2,3-dichloro-1,4,4-tris(4-methylphenyl)but-2-enyl]-4-methylbenzene (CID 134884797) is 1-[(E)-2,3-dichloro-1,4,4-tris(4-methylphenyl)but-2-enyl]-4-methylbenzene.
What is the SMILES notation for 1-[(E)-2,3-dichloro-1,4,4-tris(4-methylphenyl)but-2-enyl]-4-methylbenzene?
The canonical SMILES for 1-[(E)-2,3-dichloro-1,4,4-tris(4-methylphenyl)but-2-enyl]-4-methylbenzene is Cc1ccc(C(/C(Cl)=C(\Cl)C(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[(E)-2,3-dichloro-1,4,4-tris(4-methylphenyl)but-2-enyl]-4-methylbenzene?
The InChIKey is GLZZNXMDEIWCFU-QNEJGDQOSA-N. The full InChI is InChI=1S/C32H30Cl2/c1-21-5-13-25(14-6-21)29(26-15-7-22(2)8-16-26)31(33)32(34)30(27-17-9-23(3)10-18-27)28-19-11-24(4)12-20-28/h5-20,29-30H,1-4H3/b32-31+.
What are the key properties of 1-[(E)-2,3-dichloro-1,4,4-tris(4-methylphenyl)but-2-enyl]-4-methylbenzene?
1-[(E)-2,3-dichloro-1,4,4-tris(4-methylphenyl)but-2-enyl]-4-methylbenzene has a molecular weight of 485.50 g/mol, XLogP of 9.57, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2,3-dichloro-1,4,4-tris(4-methylphenyl)but-2-enyl]-4-methylbenzene is sourced from PubChem (CID 134884797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).