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

C41H44N2O7 — CID 142905842

IUPAC[(E)-4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl] 2-[4-(diethylamino)-2-methylbenzoyl]benzoate
SMILESCCN(CC)c1ccc(C(=O)c2ccccc2C(=O)OC/C=C/COC(=O)c2ccccc2C(=O)c2ccc(N(CC)CC)cc2O)c(C)c1
InChIInChI=1S/C41H44N2O7/c1-6-42(7-2)29-20-22-31(28(5)26-29)38(45)32-16-10-12-18-34(32)40(47)49-24-14-15-25-50-41(48)35-19-13-11-17-33(35)39(46)36-23-21-30(27-37(36)44)43(8-3)9-4/h10-23,26-27,44H,6-9,24-25H2,1-5H3/b15-14+
InChIKeyAAVKNLONKAVKSG-CCEZHUSRSA-N
MW676.81 g/mol
LogP7.43
Rot. Bonds16

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

[(E)-4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl] 2-[4-(diethylamino)-2-methylbenzoyl]benzoate (PubChem CID 142905842) has the molecular formula C41H44N2O7 and a molecular weight of 676.81 g/mol. Its IUPAC name is [(E)-4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl] 2-[4-(diethylamino)-2-methylbenzoyl]benzoate.

Molecular Properties

Compound Name[(E)-4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl] 2-[4-(diethylamino)-2-methylbenzoyl]benzoate
PubChem CID142905842
Molecular FormulaC41H44N2O7
Molecular Weight676.81 g/mol
Exact Mass676.31
IUPAC Name[(E)-4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl] 2-[4-(diethylamino)-2-methylbenzoyl]benzoate
SMILESCCN(CC)c1ccc(C(=O)c2ccccc2C(=O)OC/C=C/COC(=O)c2ccccc2C(=O)c2ccc(N(CC)CC)cc2O)c(C)c1
InChIInChI=1S/C41H44N2O7/c1-6-42(7-2)29-20-22-31(28(5)26-29)38(45)32-16-10-12-18-34(32)40(47)49-24-14-15-25-50-41(48)35-19-13-11-17-33(35)39(46)36-23-21-30(27-37(36)44)43(8-3)9-4/h10-23,26-27,44H,6-9,24-25H2,1-5H3/b15-14+
InChIKeyAAVKNLONKAVKSG-CCEZHUSRSA-N
XLogP7.43
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [(E)-4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl] 2-[4-(diethylamino)-2-methylbenzoyl]benzoate?
The IUPAC name of [(E)-4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl] 2-[4-(diethylamino)-2-methylbenzoyl]benzoate (CID 142905842) is [(E)-4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl] 2-[4-(diethylamino)-2-methylbenzoyl]benzoate.
What is the SMILES notation for [(E)-4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl] 2-[4-(diethylamino)-2-methylbenzoyl]benzoate?
The canonical SMILES for [(E)-4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl] 2-[4-(diethylamino)-2-methylbenzoyl]benzoate is CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)OC/C=C/COC(=O)c2ccccc2C(=O)c2ccc(N(CC)CC)cc2O)c(C)c1.
What is the InChIKey of [(E)-4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl] 2-[4-(diethylamino)-2-methylbenzoyl]benzoate?
The InChIKey is AAVKNLONKAVKSG-CCEZHUSRSA-N. The full InChI is InChI=1S/C41H44N2O7/c1-6-42(7-2)29-20-22-31(28(5)26-29)38(45)32-16-10-12-18-34(32)40(47)49-24-14-15-25-50-41(48)35-19-13-11-17-33(35)39(46)36-23-21-30(27-37(36)44)43(8-3)9-4/h10-23,26-27,44H,6-9,24-25H2,1-5H3/b15-14+.
What are the key properties of [(E)-4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl] 2-[4-(diethylamino)-2-methylbenzoyl]benzoate?
[(E)-4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl] 2-[4-(diethylamino)-2-methylbenzoyl]benzoate has a molecular weight of 676.81 g/mol, XLogP of 7.43, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl] 2-[4-(diethylamino)-2-methylbenzoyl]benzoate is sourced from PubChem (CID 142905842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).