2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid

C33H34O10 — CID 59702732

IUPAC2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid
SMILESCCC1(COc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OCC5(CC)COC5)cc4)c(C(=O)O)c3)cc2)COC1
InChIInChI=1S/C33H34O10/c1-3-32(16-38-17-32)20-40-24-9-5-22(6-10-24)30(36)42-26-13-14-28(27(15-26)29(34)35)43-31(37)23-7-11-25(12-8-23)41-21-33(4-2)18-39-19-33/h5-15H,3-4,16-21H2,1-2H3,(H,34,35)
InChIKeyOVPHALZPJJRNSP-UHFFFAOYSA-N
MW590.63 g/mol
LogP5.43
Rot. Bonds13

About 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid

2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid (PubChem CID 59702732) has the molecular formula C33H34O10 and a molecular weight of 590.63 g/mol. Its IUPAC name is 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid.

Molecular Properties

Compound Name2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid
PubChem CID59702732
Molecular FormulaC33H34O10
Molecular Weight590.63 g/mol
Exact Mass590.22
IUPAC Name2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid
SMILESCCC1(COc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OCC5(CC)COC5)cc4)c(C(=O)O)c3)cc2)COC1
InChIInChI=1S/C33H34O10/c1-3-32(16-38-17-32)20-40-24-9-5-22(6-10-24)30(36)42-26-13-14-28(27(15-26)29(34)35)43-31(37)23-7-11-25(12-8-23)41-21-33(4-2)18-39-19-33/h5-15H,3-4,16-21H2,1-2H3,(H,34,35)
InChIKeyOVPHALZPJJRNSP-UHFFFAOYSA-N
XLogP5.43
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate
CID 59702730
[4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 59767520
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
[6-[(3-ethyloxetan-3-yl)methoxy]naphthalen-2-yl] 6-[(3-methyloxetan-3-yl)methoxy]naphthalene-2-carboxylate
CID 89177624
[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]-phenylmethanone
CID 90438012
[3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
CID 129197744
[4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy-3-(5-prop-2-enoyloxypentanoyloxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 59702738
[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 102214597
(3-fluoro-4-methylphenyl) 4-[(3-propyloxetan-3-yl)methoxy]benzoate
CID 130191472
[2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate
CID 58690043
[6-bromo-1-[6-bromo-2-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]benzoate;[6-bromo-1-[6-bromo-2-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]benzoate;[1-[2-[6-[(3-ethyloxetan-3-yl)methoxy]naphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[(3-ethyloxetan-3-yl)methoxy]naphthalene-2-carboxylate;[1-[2-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]benzoate;[1-[2-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]benzoate
CID 159441944
3-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]propanoic acid
CID 59767606

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid?
The IUPAC name of 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid (CID 59702732) is 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid.
What is the SMILES notation for 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid?
The canonical SMILES for 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid is CCC1(COc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OCC5(CC)COC5)cc4)c(C(=O)O)c3)cc2)COC1.
What is the InChIKey of 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid?
The InChIKey is OVPHALZPJJRNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O10/c1-3-32(16-38-17-32)20-40-24-9-5-22(6-10-24)30(36)42-26-13-14-28(27(15-26)29(34)35)43-31(37)23-7-11-25(12-8-23)41-21-33(4-2)18-39-19-33/h5-15H,3-4,16-21H2,1-2H3,(H,34,35).
What are the key properties of 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid?
2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid has a molecular weight of 590.63 g/mol, XLogP of 5.43, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid is sourced from PubChem (CID 59702732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).