(3-acetyl-2-hydroxybenzoyl) 3-acetyl-4-[1-(diethylamino)ethyl]-2,5-dihydroxybenzoate

C24H27NO8 — CID 140539545

IUPAC(3-acetyl-2-hydroxybenzoyl) 3-acetyl-4-[1-(diethylamino)ethyl]-2,5-dihydroxybenzoate
SMILESCCN(CC)C(C)c1c(O)cc(C(=O)OC(=O)c2cccc(C(C)=O)c2O)c(O)c1C(C)=O
InChIInChI=1S/C24H27NO8/c1-6-25(7-2)12(3)19-18(28)11-17(22(30)20(19)14(5)27)24(32)33-23(31)16-10-8-9-15(13(4)26)21(16)29/h8-12,28-30H,6-7H2,1-5H3
InChIKeySWWKHGFILFSADF-UHFFFAOYSA-N
MW457.48 g/mol
LogP3.61
Rot. Bonds8

About (3-acetyl-2-hydroxybenzoyl) 3-acetyl-4-[1-(diethylamino)ethyl]-2,5-dihydroxybenzoate

(3-acetyl-2-hydroxybenzoyl) 3-acetyl-4-[1-(diethylamino)ethyl]-2,5-dihydroxybenzoate (PubChem CID 140539545) has the molecular formula C24H27NO8 and a molecular weight of 457.48 g/mol. Its IUPAC name is (3-acetyl-2-hydroxybenzoyl) 3-acetyl-4-[1-(diethylamino)ethyl]-2,5-dihydroxybenzoate.

Molecular Properties

Compound Name(3-acetyl-2-hydroxybenzoyl) 3-acetyl-4-[1-(diethylamino)ethyl]-2,5-dihydroxybenzoate
PubChem CID140539545
Molecular FormulaC24H27NO8
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Name(3-acetyl-2-hydroxybenzoyl) 3-acetyl-4-[1-(diethylamino)ethyl]-2,5-dihydroxybenzoate
SMILESCCN(CC)C(C)c1c(O)cc(C(=O)OC(=O)c2cccc(C(C)=O)c2O)c(O)c1C(C)=O
InChIInChI=1S/C24H27NO8/c1-6-25(7-2)12(3)19-18(28)11-17(22(30)20(19)14(5)27)24(32)33-23(31)16-10-8-9-15(13(4)26)21(16)29/h8-12,28-30H,6-7H2,1-5H3
InChIKeySWWKHGFILFSADF-UHFFFAOYSA-N
XLogP3.61
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-acetyl-2-hydroxybenzoyl) 3-acetyl-4-[1-(diethylamino)ethyl]-2,5-dihydroxybenzoate?
The IUPAC name of (3-acetyl-2-hydroxybenzoyl) 3-acetyl-4-[1-(diethylamino)ethyl]-2,5-dihydroxybenzoate (CID 140539545) is (3-acetyl-2-hydroxybenzoyl) 3-acetyl-4-[1-(diethylamino)ethyl]-2,5-dihydroxybenzoate.
What is the SMILES notation for (3-acetyl-2-hydroxybenzoyl) 3-acetyl-4-[1-(diethylamino)ethyl]-2,5-dihydroxybenzoate?
The canonical SMILES for (3-acetyl-2-hydroxybenzoyl) 3-acetyl-4-[1-(diethylamino)ethyl]-2,5-dihydroxybenzoate is CCN(CC)C(C)c1c(O)cc(C(=O)OC(=O)c2cccc(C(C)=O)c2O)c(O)c1C(C)=O.
What is the InChIKey of (3-acetyl-2-hydroxybenzoyl) 3-acetyl-4-[1-(diethylamino)ethyl]-2,5-dihydroxybenzoate?
The InChIKey is SWWKHGFILFSADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO8/c1-6-25(7-2)12(3)19-18(28)11-17(22(30)20(19)14(5)27)24(32)33-23(31)16-10-8-9-15(13(4)26)21(16)29/h8-12,28-30H,6-7H2,1-5H3.
What are the key properties of (3-acetyl-2-hydroxybenzoyl) 3-acetyl-4-[1-(diethylamino)ethyl]-2,5-dihydroxybenzoate?
(3-acetyl-2-hydroxybenzoyl) 3-acetyl-4-[1-(diethylamino)ethyl]-2,5-dihydroxybenzoate has a molecular weight of 457.48 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2-hydroxybenzoyl) 3-acetyl-4-[1-(diethylamino)ethyl]-2,5-dihydroxybenzoate is sourced from PubChem (CID 140539545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).