2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid

C22H22O10 — CID 5159637

IUPAC2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1ccc(OCCOc2ccc(C(CC(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C22H22O10/c23-19(24)11-17(21(27)28)13-1-5-15(6-2-13)31-9-10-32-16-7-3-14(4-8-16)18(22(29)30)12-20(25)26/h1-8,17-18H,9-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyHCPDOMFJPYSCGA-UHFFFAOYSA-N
MW446.41 g/mol
LogP2.43
Rot. Bonds13

About 2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid

2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid (PubChem CID 5159637) has the molecular formula C22H22O10 and a molecular weight of 446.41 g/mol. Its IUPAC name is 2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid.

Molecular Properties

Compound Name2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid
PubChem CID5159637
Molecular FormulaC22H22O10
Molecular Weight446.41 g/mol
Exact Mass446.12
IUPAC Name2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1ccc(OCCOc2ccc(C(CC(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C22H22O10/c23-19(24)11-17(21(27)28)13-1-5-15(6-2-13)31-9-10-32-16-7-3-14(4-8-16)18(22(29)30)12-20(25)26/h1-8,17-18H,9-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyHCPDOMFJPYSCGA-UHFFFAOYSA-N
XLogP2.43
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenylbutanedioic acid
CID 161009404
europium;tris(2-phenylbutanedioic acid)
CID 156846982
(2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid
CID 7037672
(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid
CID 125032808
[4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide
CID 160665697
3-amino-2-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 121229070
(2R)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid
CID 125466729
(2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid
CID 125466727
2-[4-(2-methoxyethoxy)phenyl]propanoic acid
CID 112512140
(2S)-2-(4-cyclopropylphenyl)butanedioic acid
CID 799527
(3R)-3-amino-3-(4-propoxyphenyl)propanoic acid
CID 2060966
[4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium
CID 58862356

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid?
The IUPAC name of 2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid (CID 5159637) is 2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid.
What is the SMILES notation for 2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid?
The canonical SMILES for 2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid is O=C(O)CC(C(=O)O)c1ccc(OCCOc2ccc(C(CC(=O)O)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid?
The InChIKey is HCPDOMFJPYSCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O10/c23-19(24)11-17(21(27)28)13-1-5-15(6-2-13)31-9-10-32-16-7-3-14(4-8-16)18(22(29)30)12-20(25)26/h1-8,17-18H,9-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid?
2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid has a molecular weight of 446.41 g/mol, XLogP of 2.43, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid is sourced from PubChem (CID 5159637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).