[4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate

C46H46O10 — CID 19742439

IUPAC[4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCC)cc4)cc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C46H46O10/c1-3-5-10-30-51-38-22-14-35(15-23-38)44(48)54-40-26-18-34(19-27-40)43(47)53-32-42(33-12-8-7-9-13-33)56-46(50)37-20-28-41(29-21-37)55-45(49)36-16-24-39(25-17-36)52-31-11-6-4-2/h7-9,12-29,42H,3-6,10-11,30-32H2,1-2H3
InChIKeyHXCGZHNKRVXJBN-UHFFFAOYSA-N
MW758.86 g/mol
LogP10.02
Rot. Bonds20

About [4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate

[4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate (PubChem CID 19742439) has the molecular formula C46H46O10 and a molecular weight of 758.86 g/mol. Its IUPAC name is [4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate
PubChem CID19742439
Molecular FormulaC46H46O10
Molecular Weight758.86 g/mol
Exact Mass758.31
IUPAC Name[4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCC)cc4)cc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C46H46O10/c1-3-5-10-30-51-38-22-14-35(15-23-38)44(48)54-40-26-18-34(19-27-40)43(47)53-32-42(33-12-8-7-9-13-33)56-46(50)37-20-28-41(29-21-37)55-45(49)36-16-24-39(25-17-36)52-31-11-6-4-2/h7-9,12-29,42H,3-6,10-11,30-32H2,1-2H3
InChIKeyHXCGZHNKRVXJBN-UHFFFAOYSA-N
XLogP10.02
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.86
LogP ≤ 510.02
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'}

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Related Compounds

[4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate
CID 19742372
[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
1-phenylpropyl 4-pentoxybenzoate
CID 54114898
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54032059
[4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate
CID 19742368
[(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate
CID 22838168
[2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate
CID 19742466
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate?
The IUPAC name of [4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate (CID 19742439) is [4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate.
What is the SMILES notation for [4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate?
The canonical SMILES for [4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCC)cc4)cc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate?
The InChIKey is HXCGZHNKRVXJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46O10/c1-3-5-10-30-51-38-22-14-35(15-23-38)44(48)54-40-26-18-34(19-27-40)43(47)53-32-42(33-12-8-7-9-13-33)56-46(50)37-20-28-41(29-21-37)55-45(49)36-16-24-39(25-17-36)52-31-11-6-4-2/h7-9,12-29,42H,3-6,10-11,30-32H2,1-2H3.
What are the key properties of [4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate?
[4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate has a molecular weight of 758.86 g/mol, XLogP of 10.02, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate is sourced from PubChem (CID 19742439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).