[4-[2-[3,5-bis[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy]phenyl]ethenyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate

C56H39Cl6N3O6 — CID 76698678

IUPAC[4-[2-[3,5-bis[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy]phenyl]ethenyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILESO=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)Oc1ccc(C=Cc2cc(OC(=O)Cc3ccccc3Nc3c(Cl)cccc3Cl)cc(OC(=O)Cc3ccccc3Nc3c(Cl)cccc3Cl)c2)cc1
InChIInChI=1S/C56H39Cl6N3O6/c57-42-13-7-14-43(58)54(42)63-48-19-4-1-10-36(48)30-51(66)69-39-26-24-34(25-27-39)22-23-35-28-40(70-52(67)31-37-11-2-5-20-49(37)64-55-44(59)15-8-16-45(55)60)33-41(29-35)71-53(68)32-38-12-3-6-21-50(38)65-56-46(61)17-9-18-47(56)62/h1-29,33,63-65H,30-32H2
InChIKeySHNMYQAREUSNTJ-UHFFFAOYSA-N
MW1062.66 g/mol
LogP16.45
Rot. Bonds17

About [4-[2-[3,5-bis[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy]phenyl]ethenyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate

[4-[2-[3,5-bis[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy]phenyl]ethenyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate (PubChem CID 76698678) has the molecular formula C56H39Cl6N3O6 and a molecular weight of 1062.66 g/mol. Its IUPAC name is [4-[2-[3,5-bis[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy]phenyl]ethenyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate.

Molecular Properties

Compound Name[4-[2-[3,5-bis[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy]phenyl]ethenyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
PubChem CID76698678
Molecular FormulaC56H39Cl6N3O6
Molecular Weight1062.66 g/mol
Exact Mass1059.10
IUPAC Name[4-[2-[3,5-bis[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy]phenyl]ethenyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILESO=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)Oc1ccc(C=Cc2cc(OC(=O)Cc3ccccc3Nc3c(Cl)cccc3Cl)cc(OC(=O)Cc3ccccc3Nc3c(Cl)cccc3Cl)c2)cc1
InChIInChI=1S/C56H39Cl6N3O6/c57-42-13-7-14-43(58)54(42)63-48-19-4-1-10-36(48)30-51(66)69-39-26-24-34(25-27-39)22-23-35-28-40(70-52(67)31-37-11-2-5-20-49(37)64-55-44(59)15-8-16-45(55)60)33-41(29-35)71-53(68)32-38-12-3-6-21-50(38)65-56-46(61)17-9-18-47(56)62/h1-29,33,63-65H,30-32H2
InChIKeySHNMYQAREUSNTJ-UHFFFAOYSA-N
XLogP16.45
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.66
LogP ≤ 516.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[3,5-bis[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy]phenyl]ethenyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The IUPAC name of [4-[2-[3,5-bis[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy]phenyl]ethenyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate (CID 76698678) is [4-[2-[3,5-bis[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy]phenyl]ethenyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate.
What is the SMILES notation for [4-[2-[3,5-bis[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy]phenyl]ethenyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The canonical SMILES for [4-[2-[3,5-bis[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy]phenyl]ethenyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate is O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)Oc1ccc(C=Cc2cc(OC(=O)Cc3ccccc3Nc3c(Cl)cccc3Cl)cc(OC(=O)Cc3ccccc3Nc3c(Cl)cccc3Cl)c2)cc1.
What is the InChIKey of [4-[2-[3,5-bis[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy]phenyl]ethenyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The InChIKey is SHNMYQAREUSNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39Cl6N3O6/c57-42-13-7-14-43(58)54(42)63-48-19-4-1-10-36(48)30-51(66)69-39-26-24-34(25-27-39)22-23-35-28-40(70-52(67)31-37-11-2-5-20-49(37)64-55-44(59)15-8-16-45(55)60)33-41(29-35)71-53(68)32-38-12-3-6-21-50(38)65-56-46(61)17-9-18-47(56)62/h1-29,33,63-65H,30-32H2.
What are the key properties of [4-[2-[3,5-bis[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy]phenyl]ethenyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
[4-[2-[3,5-bis[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy]phenyl]ethenyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate has a molecular weight of 1062.66 g/mol, XLogP of 16.45, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3,5-bis[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy]phenyl]ethenyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate is sourced from PubChem (CID 76698678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).