methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate

C22H26O10 — CID 100926239

IUPACmethyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate
SMILESCOC(=O)c1cccc(OCCOCCOCCOc2cccc(C(=O)OC)c2O)c1O
InChIInChI=1S/C22H26O10/c1-27-21(25)15-5-3-7-17(19(15)23)31-13-11-29-9-10-30-12-14-32-18-8-4-6-16(20(18)24)22(26)28-2/h3-8,23-24H,9-14H2,1-2H3
InChIKeyJJHRNFQDXIITKW-UHFFFAOYSA-N
MW450.44 g/mol
LogP2.16
Rot. Bonds13

About methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate

methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate (PubChem CID 100926239) has the molecular formula C22H26O10 and a molecular weight of 450.44 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate
PubChem CID100926239
Molecular FormulaC22H26O10
Molecular Weight450.44 g/mol
Exact Mass450.15
IUPAC Namemethyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate
SMILESCOC(=O)c1cccc(OCCOCCOCCOc2cccc(C(=O)OC)c2O)c1O
InChIInChI=1S/C22H26O10/c1-27-21(25)15-5-3-7-17(19(15)23)31-13-11-29-9-10-30-12-14-32-18-8-4-6-16(20(18)24)22(26)28-2/h3-8,23-24H,9-14H2,1-2H3
InChIKeyJJHRNFQDXIITKW-UHFFFAOYSA-N
XLogP2.16
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
methyl 2-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 102383086
methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzoate
CID 11109738
methyl 2-amino-3-(2-ethoxyethoxy)benzoate
CID 115546997
methyl 2,3-bis(2-methoxyethoxy)benzoate
CID 66888836
2-(N-ethyl-C-methylcarbonimidoyl)-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenol
CID 137151519
methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoate;oxalic acid
CID 2936166
methyl 2-fluoro-3-propoxybenzoate
CID 146035428
methyl 2-(2-aminoethoxy)benzoate
CID 14273287
3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid
CID 82827126
methyl 3-amino-2-(2-butoxyethoxy)benzoate
CID 112579697
methyl 3-amino-2-(2-ethoxyethoxy)benzoate
CID 112579638

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate (CID 100926239) is methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate is COC(=O)c1cccc(OCCOCCOCCOc2cccc(C(=O)OC)c2O)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate?
The InChIKey is JJHRNFQDXIITKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O10/c1-27-21(25)15-5-3-7-17(19(15)23)31-13-11-29-9-10-30-12-14-32-18-8-4-6-16(20(18)24)22(26)28-2/h3-8,23-24H,9-14H2,1-2H3.
What are the key properties of methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate?
methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate has a molecular weight of 450.44 g/mol, XLogP of 2.16, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate is sourced from PubChem (CID 100926239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).