[(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate

C38H40O4 — CID 134263019

IUPAC[(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)O/C(=C(/OC(=O)c2ccc(CCC)cc2)c2c(C)cccc2C)c2c(C)cccc2C)cc1
InChIInChI=1S/C38H40O4/c1-7-11-29-17-21-31(22-18-29)37(39)41-35(33-25(3)13-9-14-26(33)4)36(34-27(5)15-10-16-28(34)6)42-38(40)32-23-19-30(12-8-2)20-24-32/h9-10,13-24H,7-8,11-12H2,1-6H3/b36-35+
InChIKeyAYEAYWCPWDKQQT-ULDVOPSXSA-N
MW560.73 g/mol
LogP9.37
Rot. Bonds10

About [(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate

[(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate (PubChem CID 134263019) has the molecular formula C38H40O4 and a molecular weight of 560.73 g/mol. Its IUPAC name is [(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate.

Molecular Properties

Compound Name[(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate
PubChem CID134263019
Molecular FormulaC38H40O4
Molecular Weight560.73 g/mol
Exact Mass560.29
IUPAC Name[(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)O/C(=C(/OC(=O)c2ccc(CCC)cc2)c2c(C)cccc2C)c2c(C)cccc2C)cc1
InChIInChI=1S/C38H40O4/c1-7-11-29-17-21-31(22-18-29)37(39)41-35(33-25(3)13-9-14-26(33)4)36(34-27(5)15-10-16-28(34)6)42-38(40)32-23-19-30(12-8-2)20-24-32/h9-10,13-24H,7-8,11-12H2,1-6H3/b36-35+
InChIKeyAYEAYWCPWDKQQT-ULDVOPSXSA-N
XLogP9.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 59.37
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

bis(4-propylbenzoyl) 2,4-dimethylpentanedioate
CID 172743150
[2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate
CID 138606475
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
(2-iodo-3-methylphenyl)-(4-propylphenyl)methanone
CID 114029910
4-[2-(2-but-1-en-2-yl-3-methylphenyl)ethyl]benzoic acid
CID 123526620
4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate
CID 66727816
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate
CID 66727918
ethyl 4-hydroxybenzoate;propylbenzene
CID 174891390
ethyl 2-oxo-2-(4-propylphenyl)acetate
CID 2758899
amino 4-butylbenzoate
CID 68976158

Frequently Asked Questions

What is the IUPAC name of [(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate?
The IUPAC name of [(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate (CID 134263019) is [(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate.
What is the SMILES notation for [(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate?
The canonical SMILES for [(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate is CCCc1ccc(C(=O)O/C(=C(/OC(=O)c2ccc(CCC)cc2)c2c(C)cccc2C)c2c(C)cccc2C)cc1.
What is the InChIKey of [(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate?
The InChIKey is AYEAYWCPWDKQQT-ULDVOPSXSA-N. The full InChI is InChI=1S/C38H40O4/c1-7-11-29-17-21-31(22-18-29)37(39)41-35(33-25(3)13-9-14-26(33)4)36(34-27(5)15-10-16-28(34)6)42-38(40)32-23-19-30(12-8-2)20-24-32/h9-10,13-24H,7-8,11-12H2,1-6H3/b36-35+.
What are the key properties of [(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate?
[(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate has a molecular weight of 560.73 g/mol, XLogP of 9.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate is sourced from PubChem (CID 134263019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).