4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate

C40H42N2O8 — CID 90885318

IUPAC4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
SMILESCCN(CC)c1ccc(C(=O)c2ccccc2C(=O)OCC=CCOC(=O)c2ccccc2C(=O)c2ccc(N(CC)CC)cc2O)c(O)c1
InChIInChI=1S/C40H42N2O8/c1-5-41(6-2)27-19-21-33(35(43)25-27)37(45)29-15-9-11-17-31(29)39(47)49-23-13-14-24-50-40(48)32-18-12-10-16-30(32)38(46)34-22-20-28(26-36(34)44)42(7-3)8-4/h9-22,25-26,43-44H,5-8,23-24H2,1-4H3
InChIKeyKWSNPWWLLFKSOV-UHFFFAOYSA-N
MW678.78 g/mol
LogP6.82
Rot. Bonds16

About 4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate

4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate (PubChem CID 90885318) has the molecular formula C40H42N2O8 and a molecular weight of 678.78 g/mol. Its IUPAC name is 4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate.

Molecular Properties

Compound Name4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
PubChem CID90885318
Molecular FormulaC40H42N2O8
Molecular Weight678.78 g/mol
Exact Mass678.29
IUPAC Name4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
SMILESCCN(CC)c1ccc(C(=O)c2ccccc2C(=O)OCC=CCOC(=O)c2ccccc2C(=O)c2ccc(N(CC)CC)cc2O)c(O)c1
InChIInChI=1S/C40H42N2O8/c1-5-41(6-2)27-19-21-33(35(43)25-27)37(45)29-15-9-11-17-31(29)39(47)49-23-13-14-24-50-40(48)32-18-12-10-16-30(32)38(46)34-22-20-28(26-36(34)44)42(7-3)8-4/h9-22,25-26,43-44H,5-8,23-24H2,1-4H3
InChIKeyKWSNPWWLLFKSOV-UHFFFAOYSA-N
XLogP6.82
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.78
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate?
The IUPAC name of 4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate (CID 90885318) is 4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate.
What is the SMILES notation for 4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate?
The canonical SMILES for 4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate is CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)OCC=CCOC(=O)c2ccccc2C(=O)c2ccc(N(CC)CC)cc2O)c(O)c1.
What is the InChIKey of 4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate?
The InChIKey is KWSNPWWLLFKSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O8/c1-5-41(6-2)27-19-21-33(35(43)25-27)37(45)29-15-9-11-17-31(29)39(47)49-23-13-14-24-50-40(48)32-18-12-10-16-30(32)38(46)34-22-20-28(26-36(34)44)42(7-3)8-4/h9-22,25-26,43-44H,5-8,23-24H2,1-4H3.
What are the key properties of 4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate?
4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate has a molecular weight of 678.78 g/mol, XLogP of 6.82, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate is sourced from PubChem (CID 90885318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).