[3-acetyloxy-5-[4-[1-[4-[2-chloro-4-(3-chloro-4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl] acetate

C43H36Cl2O12 — CID 59027758

IUPAC[3-acetyloxy-5-[4-[1-[4-[2-chloro-4-(3-chloro-4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl] acetate
SMILESCOc1ccc(Oc2ccc(OC(=O)Oc3ccc(C4(c5ccc(OC(=O)Oc6cc(OC(C)=O)cc(OC(C)=O)c6)cc5)CCCCC4)cc3)c(Cl)c2)cc1Cl
InChIInChI=1S/C43H36Cl2O12/c1-26(46)51-34-21-35(52-27(2)47)23-36(22-34)56-41(48)54-30-11-7-28(8-12-30)43(19-5-4-6-20-43)29-9-13-31(14-10-29)55-42(49)57-40-18-16-33(25-38(40)45)53-32-15-17-39(50-3)37(44)24-32/h7-18,21-25H,4-6,19-20H2,1-3H3
InChIKeyQIRGGAZCYGZSQB-UHFFFAOYSA-N
MW815.65 g/mol
LogP11.05
Rot. Bonds11

About [3-acetyloxy-5-[4-[1-[4-[2-chloro-4-(3-chloro-4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl] acetate

[3-acetyloxy-5-[4-[1-[4-[2-chloro-4-(3-chloro-4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl] acetate (PubChem CID 59027758) has the molecular formula C43H36Cl2O12 and a molecular weight of 815.65 g/mol. Its IUPAC name is [3-acetyloxy-5-[4-[1-[4-[2-chloro-4-(3-chloro-4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-[4-[1-[4-[2-chloro-4-(3-chloro-4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl] acetate
PubChem CID59027758
Molecular FormulaC43H36Cl2O12
Molecular Weight815.65 g/mol
Exact Mass814.16
IUPAC Name[3-acetyloxy-5-[4-[1-[4-[2-chloro-4-(3-chloro-4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl] acetate
SMILESCOc1ccc(Oc2ccc(OC(=O)Oc3ccc(C4(c5ccc(OC(=O)Oc6cc(OC(C)=O)cc(OC(C)=O)c6)cc5)CCCCC4)cc3)c(Cl)c2)cc1Cl
InChIInChI=1S/C43H36Cl2O12/c1-26(46)51-34-21-35(52-27(2)47)23-36(22-34)56-41(48)54-30-11-7-28(8-12-30)43(19-5-4-6-20-43)29-9-13-31(14-10-29)55-42(49)57-40-18-16-33(25-38(40)45)53-32-15-17-39(50-3)37(44)24-32/h7-18,21-25H,4-6,19-20H2,1-3H3
InChIKeyQIRGGAZCYGZSQB-UHFFFAOYSA-N
XLogP11.05
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.65
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[4-[1-[4-[2-chloro-4-(3-chloro-4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl] acetate?
The IUPAC name of [3-acetyloxy-5-[4-[1-[4-[2-chloro-4-(3-chloro-4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl] acetate (CID 59027758) is [3-acetyloxy-5-[4-[1-[4-[2-chloro-4-(3-chloro-4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl] acetate.
What is the SMILES notation for [3-acetyloxy-5-[4-[1-[4-[2-chloro-4-(3-chloro-4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl] acetate?
The canonical SMILES for [3-acetyloxy-5-[4-[1-[4-[2-chloro-4-(3-chloro-4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl] acetate is COc1ccc(Oc2ccc(OC(=O)Oc3ccc(C4(c5ccc(OC(=O)Oc6cc(OC(C)=O)cc(OC(C)=O)c6)cc5)CCCCC4)cc3)c(Cl)c2)cc1Cl.
What is the InChIKey of [3-acetyloxy-5-[4-[1-[4-[2-chloro-4-(3-chloro-4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl] acetate?
The InChIKey is QIRGGAZCYGZSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36Cl2O12/c1-26(46)51-34-21-35(52-27(2)47)23-36(22-34)56-41(48)54-30-11-7-28(8-12-30)43(19-5-4-6-20-43)29-9-13-31(14-10-29)55-42(49)57-40-18-16-33(25-38(40)45)53-32-15-17-39(50-3)37(44)24-32/h7-18,21-25H,4-6,19-20H2,1-3H3.
What are the key properties of [3-acetyloxy-5-[4-[1-[4-[2-chloro-4-(3-chloro-4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl] acetate?
[3-acetyloxy-5-[4-[1-[4-[2-chloro-4-(3-chloro-4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl] acetate has a molecular weight of 815.65 g/mol, XLogP of 11.05, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-[4-[1-[4-[2-chloro-4-(3-chloro-4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl] acetate is sourced from PubChem (CID 59027758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).