bis[4-[1-(4-chlorophenyl)ethenyl]phenyl] carbonate

C29H20Cl2O3 — CID 141266892

IUPACbis[4-[1-(4-chlorophenyl)ethenyl]phenyl] carbonate
SMILESC=C(c1ccc(Cl)cc1)c1ccc(OC(=O)Oc2ccc(C(=C)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C29H20Cl2O3/c1-19(21-3-11-25(30)12-4-21)23-7-15-27(16-8-23)33-29(32)34-28-17-9-24(10-18-28)20(2)22-5-13-26(31)14-6-22/h3-18H,1-2H2
InChIKeyZZIWVHAOFLJKCW-UHFFFAOYSA-N
MW487.38 g/mol
LogP8.69
Rot. Bonds6

About bis[4-[1-(4-chlorophenyl)ethenyl]phenyl] carbonate

bis[4-[1-(4-chlorophenyl)ethenyl]phenyl] carbonate (PubChem CID 141266892) has the molecular formula C29H20Cl2O3 and a molecular weight of 487.38 g/mol. Its IUPAC name is bis[4-[1-(4-chlorophenyl)ethenyl]phenyl] carbonate.

Molecular Properties

Compound Namebis[4-[1-(4-chlorophenyl)ethenyl]phenyl] carbonate
PubChem CID141266892
Molecular FormulaC29H20Cl2O3
Molecular Weight487.38 g/mol
Exact Mass486.08
IUPAC Namebis[4-[1-(4-chlorophenyl)ethenyl]phenyl] carbonate
SMILESC=C(c1ccc(Cl)cc1)c1ccc(OC(=O)Oc2ccc(C(=C)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C29H20Cl2O3/c1-19(21-3-11-25(30)12-4-21)23-7-15-27(16-8-23)33-29(32)34-28-17-9-24(10-18-28)20(2)22-5-13-26(31)14-6-22/h3-18H,1-2H2
InChIKeyZZIWVHAOFLJKCW-UHFFFAOYSA-N
XLogP8.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.38
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) acetate
CID 13410
1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;2,2-dichloro-2-phenylacetic acid
CID 70269742
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
phenyl (4-prop-1-en-2-ylphenyl) carbonate
CID 154230592
(4-chlorophenyl) 2-hydroxyethyl carbonate
CID 54130253
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
CID 7179
[4-[2-(4-chlorophenyl)acetyl]phenyl] methyl carbonate
CID 146593862
(4-acetamidophenyl) 4-chlorobenzoate
CID 586902
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
chloro 4-chlorobenzoate
CID 67325757

Frequently Asked Questions

What is the IUPAC name of bis[4-[1-(4-chlorophenyl)ethenyl]phenyl] carbonate?
The IUPAC name of bis[4-[1-(4-chlorophenyl)ethenyl]phenyl] carbonate (CID 141266892) is bis[4-[1-(4-chlorophenyl)ethenyl]phenyl] carbonate.
What is the SMILES notation for bis[4-[1-(4-chlorophenyl)ethenyl]phenyl] carbonate?
The canonical SMILES for bis[4-[1-(4-chlorophenyl)ethenyl]phenyl] carbonate is C=C(c1ccc(Cl)cc1)c1ccc(OC(=O)Oc2ccc(C(=C)c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of bis[4-[1-(4-chlorophenyl)ethenyl]phenyl] carbonate?
The InChIKey is ZZIWVHAOFLJKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2O3/c1-19(21-3-11-25(30)12-4-21)23-7-15-27(16-8-23)33-29(32)34-28-17-9-24(10-18-28)20(2)22-5-13-26(31)14-6-22/h3-18H,1-2H2.
What are the key properties of bis[4-[1-(4-chlorophenyl)ethenyl]phenyl] carbonate?
bis[4-[1-(4-chlorophenyl)ethenyl]phenyl] carbonate has a molecular weight of 487.38 g/mol, XLogP of 8.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[1-(4-chlorophenyl)ethenyl]phenyl] carbonate is sourced from PubChem (CID 141266892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).