[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate

C43H40O8 — CID 134472247

IUPAC[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(CCC)cc5)cc4)c(CCC)c3)cc2)cc1
InChIInChI=1S/C43H40O8/c1-4-7-29-10-14-31(15-11-29)40(44)48-36-22-18-33(19-23-36)42(46)50-38-26-27-39(35(28-38)9-6-3)51-43(47)34-20-24-37(25-21-34)49-41(45)32-16-12-30(8-5-2)13-17-32/h10-28H,4-9H2,1-3H3
InChIKeyZDBXFMSQXJMXAZ-UHFFFAOYSA-N
MW684.79 g/mol
LogP9.42
Rot. Bonds14

About [4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate

[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate (PubChem CID 134472247) has the molecular formula C43H40O8 and a molecular weight of 684.79 g/mol. Its IUPAC name is [4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate.

Molecular Properties

Compound Name[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
PubChem CID134472247
Molecular FormulaC43H40O8
Molecular Weight684.79 g/mol
Exact Mass684.27
IUPAC Name[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(CCC)cc5)cc4)c(CCC)c3)cc2)cc1
InChIInChI=1S/C43H40O8/c1-4-7-29-10-14-31(15-11-29)40(44)48-36-22-18-33(19-23-36)42(46)50-38-26-27-39(35(28-38)9-6-3)51-43(47)34-20-24-37(25-21-34)49-41(45)32-16-12-30(8-5-2)13-17-32/h10-28H,4-9H2,1-3H3
InChIKeyZDBXFMSQXJMXAZ-UHFFFAOYSA-N
XLogP9.42
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate with MolForge

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Related Compounds

[4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134597376
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
[4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate
CID 59227673
(4-propylphenyl) 4-bromobenzoate
CID 19184745
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate
CID 173376214
[4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate
CID 134597392
(2,3-difluoro-4-propylphenyl) 4-propylbenzoate
CID 54565764
(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
CID 59917202
bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
CID 70631476
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439

Frequently Asked Questions

What is the IUPAC name of [4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate?
The IUPAC name of [4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate (CID 134472247) is [4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate.
What is the SMILES notation for [4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate?
The canonical SMILES for [4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate is CCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(CCC)cc5)cc4)c(CCC)c3)cc2)cc1.
What is the InChIKey of [4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate?
The InChIKey is ZDBXFMSQXJMXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40O8/c1-4-7-29-10-14-31(15-11-29)40(44)48-36-22-18-33(19-23-36)42(46)50-38-26-27-39(35(28-38)9-6-3)51-43(47)34-20-24-37(25-21-34)49-41(45)32-16-12-30(8-5-2)13-17-32/h10-28H,4-9H2,1-3H3.
What are the key properties of [4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate?
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate has a molecular weight of 684.79 g/mol, XLogP of 9.42, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate is sourced from PubChem (CID 134472247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).