[4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate

C54H46O8 — CID 58084959

IUPAC[4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4cccc(-c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(CCCC)cc7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C54H46O8/c1-3-5-8-37-12-16-41(17-13-37)51(55)61-49-32-24-43(25-33-49)53(57)59-47-28-20-39(21-29-47)45-10-7-11-46(36-45)40-22-30-48(31-23-40)60-54(58)44-26-34-50(35-27-44)62-52(56)42-18-14-38(15-19-42)9-6-4-2/h7,10-36H,3-6,8-9H2,1-2H3
InChIKeyVIUOTXBVJWZHEF-UHFFFAOYSA-N
MW822.95 g/mol
LogP12.58
Rot. Bonds16

About [4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate

[4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate (PubChem CID 58084959) has the molecular formula C54H46O8 and a molecular weight of 822.95 g/mol. Its IUPAC name is [4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate.

Molecular Properties

Compound Name[4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate
PubChem CID58084959
Molecular FormulaC54H46O8
Molecular Weight822.95 g/mol
Exact Mass822.32
IUPAC Name[4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4cccc(-c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(CCCC)cc7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C54H46O8/c1-3-5-8-37-12-16-41(17-13-37)51(55)61-49-32-24-43(25-33-49)53(57)59-47-28-20-39(21-29-47)45-10-7-11-46(36-45)40-22-30-48(31-23-40)60-54(58)44-26-34-50(35-27-44)62-52(56)42-18-14-38(15-19-42)9-6-4-2/h7,10-36H,3-6,8-9H2,1-2H3
InChIKeyVIUOTXBVJWZHEF-UHFFFAOYSA-N
XLogP12.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.95
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate with MolForge

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Related Compounds

bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
CID 54186989
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate?
The IUPAC name of [4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate (CID 58084959) is [4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate.
What is the SMILES notation for [4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate?
The canonical SMILES for [4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate is CCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4cccc(-c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(CCCC)cc7)cc6)cc5)c4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate?
The InChIKey is VIUOTXBVJWZHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46O8/c1-3-5-8-37-12-16-41(17-13-37)51(55)61-49-32-24-43(25-33-49)53(57)59-47-28-20-39(21-29-47)45-10-7-11-46(36-45)40-22-30-48(31-23-40)60-54(58)44-26-34-50(35-27-44)62-52(56)42-18-14-38(15-19-42)9-6-4-2/h7,10-36H,3-6,8-9H2,1-2H3.
What are the key properties of [4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate?
[4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate has a molecular weight of 822.95 g/mol, XLogP of 12.58, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate is sourced from PubChem (CID 58084959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).