butyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate

C26H32O8 — CID 25358013

IUPACbutyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate
SMILESCCCCOC(=O)c1ccc(O[C@@H]2OCCO[C@H]2Oc2ccc(C(=O)OCCCC)cc2)cc1
InChIInChI=1S/C26H32O8/c1-3-5-15-29-23(27)19-7-11-21(12-8-19)33-25-26(32-18-17-31-25)34-22-13-9-20(10-14-22)24(28)30-16-6-4-2/h7-14,25-26H,3-6,15-18H2,1-2H3/t25-,26-/m0/s1
InChIKeyQJXSCHMYAZCEOD-UIOOFZCWSA-N
MW472.53 g/mol
LogP4.76
Rot. Bonds12

About butyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate

butyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate (PubChem CID 25358013) has the molecular formula C26H32O8 and a molecular weight of 472.53 g/mol. Its IUPAC name is butyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate
PubChem CID25358013
Molecular FormulaC26H32O8
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Namebutyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate
SMILESCCCCOC(=O)c1ccc(O[C@@H]2OCCO[C@H]2Oc2ccc(C(=O)OCCCC)cc2)cc1
InChIInChI=1S/C26H32O8/c1-3-5-15-29-23(27)19-7-11-21(12-8-19)33-25-26(32-18-17-31-25)34-22-13-9-20(10-14-22)24(28)30-16-6-4-2/h7-14,25-26H,3-6,15-18H2,1-2H3/t25-,26-/m0/s1
InChIKeyQJXSCHMYAZCEOD-UIOOFZCWSA-N
XLogP4.76
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]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

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid
CID 2311273
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
CID 68853491
CID 68853491
pentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate
CID 139638554
propyl 4-butoxybenzoate
CID 43389566
azane;butyl 4-aminobenzoate
CID 175088613
(111C)butyl benzoate
CID 11994383
icosyl 4-methoxybenzoate
CID 71438594

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate?
The IUPAC name of butyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate (CID 25358013) is butyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate.
What is the SMILES notation for butyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate?
The canonical SMILES for butyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate is CCCCOC(=O)c1ccc(O[C@@H]2OCCO[C@H]2Oc2ccc(C(=O)OCCCC)cc2)cc1.
What is the InChIKey of butyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate?
The InChIKey is QJXSCHMYAZCEOD-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H32O8/c1-3-5-15-29-23(27)19-7-11-21(12-8-19)33-25-26(32-18-17-31-25)34-22-13-9-20(10-14-22)24(28)30-16-6-4-2/h7-14,25-26H,3-6,15-18H2,1-2H3/t25-,26-/m0/s1.
What are the key properties of butyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate?
butyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate has a molecular weight of 472.53 g/mol, XLogP of 4.76, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate is sourced from PubChem (CID 25358013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).