1-(chloromethyl)-4-ethenylbenzene;5-(2,6-dimethylphenoxy)-2-[4-[(4-ethenylphenyl)methoxy]-3,5-dimethylphenoxy]-1,3-dimethylbenzene

C42H43ClO3 — CID 159020818

About 1-(chloromethyl)-4-ethenylbenzene;5-(2,6-dimethylphenoxy)-2-[4-[(4-ethenylphenyl)methoxy]-3,5-dimethylphenoxy]-1,3-dimethylbenzene

1-(chloromethyl)-4-ethenylbenzene;5-(2,6-dimethylphenoxy)-2-[4-[(4-ethenylphenyl)methoxy]-3,5-dimethylphenoxy]-1,3-dimethylbenzene (PubChem CID 159020818) has the molecular formula C42H43ClO3 and a molecular weight of 631.26 g/mol. Its IUPAC name is 1-(chloromethyl)-4-ethenylbenzene;5-(2,6-dimethylphenoxy)-2-[4-[(4-ethenylphenyl)methoxy]-3,5-dimethylphenoxy]-1,3-dimethylbenzene.

Molecular Properties

• Compound Name: 1-(chloromethyl)-4-ethenylbenzene;5-(2,6-dimethylphenoxy)-2-[4-[(4-ethenylphenyl)methoxy]-3,5-dimethylphenoxy]-1,3-dimethylbenzene
• PubChem CID: 159020818
• Molecular Formula: C42H43ClO3
• Molecular Weight: 631.26 g/mol
• Exact Mass: 630.29
• IUPAC Name: 1-(chloromethyl)-4-ethenylbenzene;5-(2,6-dimethylphenoxy)-2-[4-[(4-ethenylphenyl)methoxy]-3,5-dimethylphenoxy]-1,3-dimethylbenzene
• SMILES: C=Cc1ccc(CCl)cc1.C=Cc1ccc(COc2c(C)cc(Oc3c(C)cc(Oc4c(C)cccc4C)cc3C)cc2C)cc1
• InChI: InChI=1S/C33H34O3.C9H9Cl/c1-8-27-12-14-28(15-13-27)20-34-31-23(4)16-29(17-24(31)5)36-33-25(6)18-30(19-26(33)7)35-32-21(2)10-9-11-22(32)3;1-2-8-3-5-9(7-10)6-4-8/h8-19H,1,20H2,2-7H3;2-6H,1,7H2
• InChIKey: JTRBRIPDAJGSHT-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.26
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-ethenylbenzene;5-(2,6-dimethylphenoxy)-2-[4-[(4-ethenylphenyl)methoxy]-3,5-dimethylphenoxy]-1,3-dimethylbenzene?

The IUPAC name of 1-(chloromethyl)-4-ethenylbenzene;5-(2,6-dimethylphenoxy)-2-[4-[(4-ethenylphenyl)methoxy]-3,5-dimethylphenoxy]-1,3-dimethylbenzene (CID 159020818) is 1-(chloromethyl)-4-ethenylbenzene;5-(2,6-dimethylphenoxy)-2-[4-[(4-ethenylphenyl)methoxy]-3,5-dimethylphenoxy]-1,3-dimethylbenzene.

What is the SMILES notation for 1-(chloromethyl)-4-ethenylbenzene;5-(2,6-dimethylphenoxy)-2-[4-[(4-ethenylphenyl)methoxy]-3,5-dimethylphenoxy]-1,3-dimethylbenzene?

The canonical SMILES for 1-(chloromethyl)-4-ethenylbenzene;5-(2,6-dimethylphenoxy)-2-[4-[(4-ethenylphenyl)methoxy]-3,5-dimethylphenoxy]-1,3-dimethylbenzene is C=Cc1ccc(CCl)cc1.C=Cc1ccc(COc2c(C)cc(Oc3c(C)cc(Oc4c(C)cccc4C)cc3C)cc2C)cc1.

What is the InChIKey of 1-(chloromethyl)-4-ethenylbenzene;5-(2,6-dimethylphenoxy)-2-[4-[(4-ethenylphenyl)methoxy]-3,5-dimethylphenoxy]-1,3-dimethylbenzene?

The InChIKey is JTRBRIPDAJGSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O3.C9H9Cl/c1-8-27-12-14-28(15-13-27)20-34-31-23(4)16-29(17-24(31)5)36-33-25(6)18-30(19-26(33)7)35-32-21(2)10-9-11-22(32)3;1-2-8-3-5-9(7-10)6-4-8/h8-19H,1,20H2,2-7H3;2-6H,1,7H2.

What are the key properties of 1-(chloromethyl)-4-ethenylbenzene;5-(2,6-dimethylphenoxy)-2-[4-[(4-ethenylphenyl)methoxy]-3,5-dimethylphenoxy]-1,3-dimethylbenzene?

1-(chloromethyl)-4-ethenylbenzene;5-(2,6-dimethylphenoxy)-2-[4-[(4-ethenylphenyl)methoxy]-3,5-dimethylphenoxy]-1,3-dimethylbenzene has a molecular weight of 631.26 g/mol, XLogP of 12.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(chloromethyl)-4-ethenylbenzene;5-(2,6-dimethylphenoxy)-2-[4-[(4-ethenylphenyl)methoxy]-3,5-dimethylphenoxy]-1,3-dimethylbenzene is sourced from PubChem (CID 159020818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).