[2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate

C44H52O4 — CID 138606475

IUPAC[2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC(=C(OC(=O)c2ccc(CCCC)cc2)c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C44H52O4/c1-9-11-13-31-15-19-35(20-16-31)41(45)47-39(33-23-27-37(28-24-33)43(3,4)5)40(34-25-29-38(30-26-34)44(6,7)8)48-42(46)36-21-17-32(18-22-36)14-12-10-2/h15-30H,9-14H2,1-8H3
InChIKeyHWQDMDNFAHEBAC-UHFFFAOYSA-N
MW644.90 g/mol
LogP11.51
Rot. Bonds12

About [2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate

[2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate (PubChem CID 138606475) has the molecular formula C44H52O4 and a molecular weight of 644.90 g/mol. Its IUPAC name is [2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate.

Molecular Properties

Compound Name[2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate
PubChem CID138606475
Molecular FormulaC44H52O4
Molecular Weight644.90 g/mol
Exact Mass644.39
IUPAC Name[2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC(=C(OC(=O)c2ccc(CCCC)cc2)c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C44H52O4/c1-9-11-13-31-15-19-35(20-16-31)41(45)47-39(33-23-27-37(28-24-33)43(3,4)5)40(34-25-29-38(30-26-34)44(6,7)8)48-42(46)36-21-17-32(18-22-36)14-12-10-2/h15-30H,9-14H2,1-8H3
InChIKeyHWQDMDNFAHEBAC-UHFFFAOYSA-N
XLogP11.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.90
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate
CID 71499740
amino 4-butylbenzoate
CID 68976158
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-tert-butylphenyl)-(4-propylphenyl)methanone
CID 24723303
[4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate
CID 20688225
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
1-tert-butyl-4-undecylbenzene
CID 162402478
methyl 2-(4-butylphenyl)-2-methylpropanoate
CID 67631955
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate?
The IUPAC name of [2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate (CID 138606475) is [2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate.
What is the SMILES notation for [2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate?
The canonical SMILES for [2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate is CCCCc1ccc(C(=O)OC(=C(OC(=O)c2ccc(CCCC)cc2)c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate?
The InChIKey is HWQDMDNFAHEBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52O4/c1-9-11-13-31-15-19-35(20-16-31)41(45)47-39(33-23-27-37(28-24-33)43(3,4)5)40(34-25-29-38(30-26-34)44(6,7)8)48-42(46)36-21-17-32(18-22-36)14-12-10-2/h15-30H,9-14H2,1-8H3.
What are the key properties of [2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate?
[2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate has a molecular weight of 644.90 g/mol, XLogP of 11.51, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate is sourced from PubChem (CID 138606475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).