4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate

C35H40O9 — CID 58895340

IUPAC4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC)cc3)c(C(=O)OCCCCC3CO3)c2)cc1
InChIInChI=1S/C35H40O9/c1-3-5-20-39-27-14-10-25(11-15-27)33(36)43-29-18-19-32(31(23-29)35(38)41-22-8-7-9-30-24-42-30)44-34(37)26-12-16-28(17-13-26)40-21-6-4-2/h10-19,23,30H,3-9,20-22,24H2,1-2H3
InChIKeyDJOHTRYZAZUBPX-UHFFFAOYSA-N
MW604.70 g/mol
LogP7.21
Rot. Bonds18

About 4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate

4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate (PubChem CID 58895340) has the molecular formula C35H40O9 and a molecular weight of 604.70 g/mol. Its IUPAC name is 4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate.

Molecular Properties

Compound Name4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate
PubChem CID58895340
Molecular FormulaC35H40O9
Molecular Weight604.70 g/mol
Exact Mass604.27
IUPAC Name4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC)cc3)c(C(=O)OCCCCC3CO3)c2)cc1
InChIInChI=1S/C35H40O9/c1-3-5-20-39-27-14-10-25(11-15-27)33(36)43-29-18-19-32(31(23-29)35(38)41-22-8-7-9-30-24-42-30)44-34(37)26-12-16-28(17-13-26)40-21-6-4-2/h10-19,23,30H,3-9,20-22,24H2,1-2H3
InChIKeyDJOHTRYZAZUBPX-UHFFFAOYSA-N
XLogP7.21
TPSA109.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate 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

tetradecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
CID 102253340
pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
CID 102253334
benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate
CID 58309147
[3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 101414195
[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 91941191
[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 59318843
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate
CID 70506463
[11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate
CID 101166363
[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
CID 14511967

Frequently Asked Questions

What is the IUPAC name of 4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate?
The IUPAC name of 4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate (CID 58895340) is 4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate.
What is the SMILES notation for 4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate?
The canonical SMILES for 4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate is CCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC)cc3)c(C(=O)OCCCCC3CO3)c2)cc1.
What is the InChIKey of 4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate?
The InChIKey is DJOHTRYZAZUBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O9/c1-3-5-20-39-27-14-10-25(11-15-27)33(36)43-29-18-19-32(31(23-29)35(38)41-22-8-7-9-30-24-42-30)44-34(37)26-12-16-28(17-13-26)40-21-6-4-2/h10-19,23,30H,3-9,20-22,24H2,1-2H3.
What are the key properties of 4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate?
4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate has a molecular weight of 604.70 g/mol, XLogP of 7.21, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate is sourced from PubChem (CID 58895340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).