4-acetyloxybenzoate;2,5-bis(2,2,2-trifluoroethoxy)benzoate;4-cyanobenzoate;3,5-diacetyloxybenzoate;4-(hydroxymethyl)benzoate

C47H34F6NO19-5 — CID 159924720

IUPAC4-acetyloxybenzoate;2,5-bis(2,2,2-trifluoroethoxy)benzoate;4-cyanobenzoate;3,5-diacetyloxybenzoate;4-(hydroxymethyl)benzoate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)[O-])c1.CC(=O)Oc1ccc(C(=O)[O-])cc1.N#Cc1ccc(C(=O)[O-])cc1.O=C([O-])c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.O=C([O-])c1ccc(CO)cc1
InChIInChI=1S/C11H8F6O4.C11H10O6.C9H8O4.C8H5NO2.C8H8O3/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17;1-6(12)16-9-3-8(11(14)15)4-10(5-9)17-7(2)13;1-6(10)13-8-4-2-7(3-5-8)9(11)12;2*9-5-6-1-3-7(4-2-6)8(10)11/h1-3H,4-5H2,(H,18,19);3-5H,1-2H3,(H,14,15);2-5H,1H3,(H,11,12);1-4H,(H,10,11);1-4,9H,5H2,(H,10,11)/p-5
InChIKeyNYWBIJJTAAGWTP-UHFFFAOYSA-I
MW1030.76 g/mol
LogP1.27
Rot. Bonds13

About 4-acetyloxybenzoate;2,5-bis(2,2,2-trifluoroethoxy)benzoate;4-cyanobenzoate;3,5-diacetyloxybenzoate;4-(hydroxymethyl)benzoate

4-acetyloxybenzoate;2,5-bis(2,2,2-trifluoroethoxy)benzoate;4-cyanobenzoate;3,5-diacetyloxybenzoate;4-(hydroxymethyl)benzoate (PubChem CID 159924720) has the molecular formula C47H34F6NO19-5 and a molecular weight of 1030.76 g/mol. Its IUPAC name is 4-acetyloxybenzoate;2,5-bis(2,2,2-trifluoroethoxy)benzoate;4-cyanobenzoate;3,5-diacetyloxybenzoate;4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name4-acetyloxybenzoate;2,5-bis(2,2,2-trifluoroethoxy)benzoate;4-cyanobenzoate;3,5-diacetyloxybenzoate;4-(hydroxymethyl)benzoate
PubChem CID159924720
Molecular FormulaC47H34F6NO19-5
Molecular Weight1030.76 g/mol
Exact Mass1030.17
IUPAC Name4-acetyloxybenzoate;2,5-bis(2,2,2-trifluoroethoxy)benzoate;4-cyanobenzoate;3,5-diacetyloxybenzoate;4-(hydroxymethyl)benzoate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)[O-])c1.CC(=O)Oc1ccc(C(=O)[O-])cc1.N#Cc1ccc(C(=O)[O-])cc1.O=C([O-])c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.O=C([O-])c1ccc(CO)cc1
InChIInChI=1S/C11H8F6O4.C11H10O6.C9H8O4.C8H5NO2.C8H8O3/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17;1-6(12)16-9-3-8(11(14)15)4-10(5-9)17-7(2)13;1-6(10)13-8-4-2-7(3-5-8)9(11)12;2*9-5-6-1-3-7(4-2-6)8(10)11/h1-3H,4-5H2,(H,18,19);3-5H,1-2H3,(H,14,15);2-5H,1H3,(H,11,12);1-4H,(H,10,11);1-4,9H,5H2,(H,10,11)/p-5
InChIKeyNYWBIJJTAAGWTP-UHFFFAOYSA-I
XLogP1.27
TPSA342.03 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.76
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-acetyloxybenzoate;2,5-bis(2,2,2-trifluoroethoxy)benzoate;4-cyanobenzoate;3,5-diacetyloxybenzoate;4-(hydroxymethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxybenzoate;2,5-bis(2,2,2-trifluoroethoxy)benzoate;4-cyanobenzoate;3,5-diacetyloxybenzoate;4-(hydroxymethyl)benzoate?
The IUPAC name of 4-acetyloxybenzoate;2,5-bis(2,2,2-trifluoroethoxy)benzoate;4-cyanobenzoate;3,5-diacetyloxybenzoate;4-(hydroxymethyl)benzoate (CID 159924720) is 4-acetyloxybenzoate;2,5-bis(2,2,2-trifluoroethoxy)benzoate;4-cyanobenzoate;3,5-diacetyloxybenzoate;4-(hydroxymethyl)benzoate.
What is the SMILES notation for 4-acetyloxybenzoate;2,5-bis(2,2,2-trifluoroethoxy)benzoate;4-cyanobenzoate;3,5-diacetyloxybenzoate;4-(hydroxymethyl)benzoate?
The canonical SMILES for 4-acetyloxybenzoate;2,5-bis(2,2,2-trifluoroethoxy)benzoate;4-cyanobenzoate;3,5-diacetyloxybenzoate;4-(hydroxymethyl)benzoate is CC(=O)Oc1cc(OC(C)=O)cc(C(=O)[O-])c1.CC(=O)Oc1ccc(C(=O)[O-])cc1.N#Cc1ccc(C(=O)[O-])cc1.O=C([O-])c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.O=C([O-])c1ccc(CO)cc1.
What is the InChIKey of 4-acetyloxybenzoate;2,5-bis(2,2,2-trifluoroethoxy)benzoate;4-cyanobenzoate;3,5-diacetyloxybenzoate;4-(hydroxymethyl)benzoate?
The InChIKey is NYWBIJJTAAGWTP-UHFFFAOYSA-I. The full InChI is InChI=1S/C11H8F6O4.C11H10O6.C9H8O4.C8H5NO2.C8H8O3/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17;1-6(12)16-9-3-8(11(14)15)4-10(5-9)17-7(2)13;1-6(10)13-8-4-2-7(3-5-8)9(11)12;2*9-5-6-1-3-7(4-2-6)8(10)11/h1-3H,4-5H2,(H,18,19);3-5H,1-2H3,(H,14,15);2-5H,1H3,(H,11,12);1-4H,(H,10,11);1-4,9H,5H2,(H,10,11)/p-5.
What are the key properties of 4-acetyloxybenzoate;2,5-bis(2,2,2-trifluoroethoxy)benzoate;4-cyanobenzoate;3,5-diacetyloxybenzoate;4-(hydroxymethyl)benzoate?
4-acetyloxybenzoate;2,5-bis(2,2,2-trifluoroethoxy)benzoate;4-cyanobenzoate;3,5-diacetyloxybenzoate;4-(hydroxymethyl)benzoate has a molecular weight of 1030.76 g/mol, XLogP of 1.27, 13 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxybenzoate;2,5-bis(2,2,2-trifluoroethoxy)benzoate;4-cyanobenzoate;3,5-diacetyloxybenzoate;4-(hydroxymethyl)benzoate is sourced from PubChem (CID 159924720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).