4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate

C50H52Cl2O10 — CID 101427828

IUPAC4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3cc(OC(=O)c4ccc(C(=O)Oc5ccc(OCCCCCCCC)cc5)cc4)c(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C50H52Cl2O10/c1-3-5-7-9-11-13-31-57-39-23-27-41(28-24-39)59-47(53)35-15-19-37(20-16-35)49(55)61-45-34-46(44(52)33-43(45)51)62-50(56)38-21-17-36(18-22-38)48(54)60-42-29-25-40(26-30-42)58-32-14-12-10-8-6-4-2/h15-30,33-34H,3-14,31-32H2,1-2H3
InChIKeyCOQFHOWGPNBUHA-UHFFFAOYSA-N
MW883.86 g/mol
LogP13.35
Rot. Bonds24

About 4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate

4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate (PubChem CID 101427828) has the molecular formula C50H52Cl2O10 and a molecular weight of 883.86 g/mol. Its IUPAC name is 4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate
PubChem CID101427828
Molecular FormulaC50H52Cl2O10
Molecular Weight883.86 g/mol
Exact Mass882.29
IUPAC Name4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3cc(OC(=O)c4ccc(C(=O)Oc5ccc(OCCCCCCCC)cc5)cc4)c(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C50H52Cl2O10/c1-3-5-7-9-11-13-31-57-39-23-27-41(28-24-39)59-47(53)35-15-19-37(20-16-35)49(55)61-45-34-46(44(52)33-43(45)51)62-50(56)38-21-17-36(18-22-38)48(54)60-42-29-25-40(26-30-42)58-32-14-12-10-8-6-4-2/h15-30,33-34H,3-14,31-32H2,1-2H3
InChIKeyCOQFHOWGPNBUHA-UHFFFAOYSA-N
XLogP13.35
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.86
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate
CID 102185339
(2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate
CID 10368893
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(2,4,5-trichlorophenyl) 4-(4-butoxyphenoxy)benzoate
CID 10389783
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413

Frequently Asked Questions

What is the IUPAC name of 4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate (CID 101427828) is 4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate is CCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3cc(OC(=O)c4ccc(C(=O)Oc5ccc(OCCCCCCCC)cc5)cc4)c(Cl)cc3Cl)cc2)cc1.
What is the InChIKey of 4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate?
The InChIKey is COQFHOWGPNBUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52Cl2O10/c1-3-5-7-9-11-13-31-57-39-23-27-41(28-24-39)59-47(53)35-15-19-37(20-16-35)49(55)61-45-34-46(44(52)33-43(45)51)62-50(56)38-21-17-36(18-22-38)48(54)60-42-29-25-40(26-30-42)58-32-14-12-10-8-6-4-2/h15-30,33-34H,3-14,31-32H2,1-2H3.
What are the key properties of 4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate?
4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate has a molecular weight of 883.86 g/mol, XLogP of 13.35, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 101427828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).