[5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate

C31H31NO10 — CID 44622730

IUPAC[5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate
SMILESCC(=O)Oc1ccccc1C(=O)OCCC(CCOC(=O)c1cccnc1)CCOC(=O)c1ccccc1OC(C)=O
InChIInChI=1S/C31H31NO10/c1-21(33)41-27-11-5-3-9-25(27)30(36)39-18-14-23(13-17-38-29(35)24-8-7-16-32-20-24)15-19-40-31(37)26-10-4-6-12-28(26)42-22(2)34/h3-12,16,20,23H,13-15,17-19H2,1-2H3
InChIKeyWSAQUOOKGQUUAO-UHFFFAOYSA-N
MW577.59 g/mol
LogP4.59
Rot. Bonds14

About [5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate

[5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate (PubChem CID 44622730) has the molecular formula C31H31NO10 and a molecular weight of 577.59 g/mol. Its IUPAC name is [5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate
PubChem CID44622730
Molecular FormulaC31H31NO10
Molecular Weight577.59 g/mol
Exact Mass577.19
IUPAC Name[5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate
SMILESCC(=O)Oc1ccccc1C(=O)OCCC(CCOC(=O)c1cccnc1)CCOC(=O)c1ccccc1OC(C)=O
InChIInChI=1S/C31H31NO10/c1-21(33)41-27-11-5-3-9-25(27)30(36)39-18-14-23(13-17-38-29(35)24-8-7-16-32-20-24)15-19-40-31(37)26-10-4-6-12-28(26)42-22(2)34/h3-12,16,20,23H,13-15,17-19H2,1-2H3
InChIKeyWSAQUOOKGQUUAO-UHFFFAOYSA-N
XLogP4.59
TPSA144.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate
CID 2895243
[3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate
CID 143928369
(2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate
CID 2895573
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
[(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate
CID 91570647
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
(2-methoxycarbonylphenyl) pyridine-3-carboxylate;hydrochloride
CID 171109487
ethyl 2-acetyloxybenzoate;pyridine
CID 174842838
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
2-oxopropyl pyridine-3-carboxylate
CID 69192363
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732

Frequently Asked Questions

What is the IUPAC name of [5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate?
The IUPAC name of [5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate (CID 44622730) is [5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate.
What is the SMILES notation for [5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate?
The canonical SMILES for [5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate is CC(=O)Oc1ccccc1C(=O)OCCC(CCOC(=O)c1cccnc1)CCOC(=O)c1ccccc1OC(C)=O.
What is the InChIKey of [5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate?
The InChIKey is WSAQUOOKGQUUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO10/c1-21(33)41-27-11-5-3-9-25(27)30(36)39-18-14-23(13-17-38-29(35)24-8-7-16-32-20-24)15-19-40-31(37)26-10-4-6-12-28(26)42-22(2)34/h3-12,16,20,23H,13-15,17-19H2,1-2H3.
What are the key properties of [5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate?
[5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate has a molecular weight of 577.59 g/mol, XLogP of 4.59, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate is sourced from PubChem (CID 44622730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).