[4-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate

C48H56O10 — CID 19742283

IUPAC[4-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCC)cc4)cc3)C3CCCCC3)cc2)cc1
InChIInChI=1S/C48H56O10/c1-3-5-7-12-32-53-40-24-16-37(17-25-40)46(50)56-42-28-20-36(21-29-42)45(49)55-34-44(35-14-10-9-11-15-35)58-48(52)39-22-30-43(31-23-39)57-47(51)38-18-26-41(27-19-38)54-33-13-8-6-4-2/h16-31,35,44H,3-15,32-34H2,1-2H3
InChIKeyCCHWKQVMMJWUDE-UHFFFAOYSA-N
MW792.97 g/mol
LogP11.01
Rot. Bonds22

About [4-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate

[4-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate (PubChem CID 19742283) has the molecular formula C48H56O10 and a molecular weight of 792.97 g/mol. Its IUPAC name is [4-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[4-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate
PubChem CID19742283
Molecular FormulaC48H56O10
Molecular Weight792.97 g/mol
Exact Mass792.39
IUPAC Name[4-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCC)cc4)cc3)C3CCCCC3)cc2)cc1
InChIInChI=1S/C48H56O10/c1-3-5-7-12-32-53-40-24-16-37(17-25-40)46(50)56-42-28-20-36(21-29-42)45(49)55-34-44(35-14-10-9-11-15-35)58-48(52)39-22-30-43(31-23-39)57-47(51)38-18-26-41(27-19-38)54-33-13-8-6-4-2/h16-31,35,44H,3-15,32-34H2,1-2H3
InChIKeyCCHWKQVMMJWUDE-UHFFFAOYSA-N
XLogP11.01
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.97
LogP ≤ 511.01
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-(1-cyclohexyl-2,2,2-trifluoroethoxy)carbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 139614882
[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101077333
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate
CID 19742372

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate?
The IUPAC name of [4-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate (CID 19742283) is [4-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate.
What is the SMILES notation for [4-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate?
The canonical SMILES for [4-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCC)cc4)cc3)C3CCCCC3)cc2)cc1.
What is the InChIKey of [4-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate?
The InChIKey is CCHWKQVMMJWUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56O10/c1-3-5-7-12-32-53-40-24-16-37(17-25-40)46(50)56-42-28-20-36(21-29-42)45(49)55-34-44(35-14-10-9-11-15-35)58-48(52)39-22-30-43(31-23-39)57-47(51)38-18-26-41(27-19-38)54-33-13-8-6-4-2/h16-31,35,44H,3-15,32-34H2,1-2H3.
What are the key properties of [4-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate?
[4-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate has a molecular weight of 792.97 g/mol, XLogP of 11.01, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyclohexyl-2-[4-(4-hexoxybenzoyl)oxybenzoyl]oxyethoxy]carbonylphenyl] 4-hexoxybenzoate is sourced from PubChem (CID 19742283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).