4-ethoxycarbonyl-2,5-bis(2-hydroxyethylamino)benzoic acid

C14H20N2O6 — CID 23422792

IUPAC4-ethoxycarbonyl-2,5-bis(2-hydroxyethylamino)benzoic acid
SMILESCCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO
InChIInChI=1S/C14H20N2O6/c1-2-22-14(21)10-8-11(15-3-5-17)9(13(19)20)7-12(10)16-4-6-18/h7-8,15-18H,2-6H2,1H3,(H,19,20)
InChIKeyXUTKOWDDAPBQID-UHFFFAOYSA-N
MW312.32 g/mol
LogP0.37
Rot. Bonds9

About 4-ethoxycarbonyl-2,5-bis(2-hydroxyethylamino)benzoic acid

4-ethoxycarbonyl-2,5-bis(2-hydroxyethylamino)benzoic acid (PubChem CID 23422792) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is 4-ethoxycarbonyl-2,5-bis(2-hydroxyethylamino)benzoic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-2,5-bis(2-hydroxyethylamino)benzoic acid
PubChem CID23422792
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name4-ethoxycarbonyl-2,5-bis(2-hydroxyethylamino)benzoic acid
SMILESCCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO
InChIInChI=1S/C14H20N2O6/c1-2-22-14(21)10-8-11(15-3-5-17)9(13(19)20)7-12(10)16-4-6-18/h7-8,15-18H,2-6H2,1H3,(H,19,20)
InChIKeyXUTKOWDDAPBQID-UHFFFAOYSA-N
XLogP0.37
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-2,5-bis(2-hydroxyethylamino)benzoic acid?
The IUPAC name of 4-ethoxycarbonyl-2,5-bis(2-hydroxyethylamino)benzoic acid (CID 23422792) is 4-ethoxycarbonyl-2,5-bis(2-hydroxyethylamino)benzoic acid.
What is the SMILES notation for 4-ethoxycarbonyl-2,5-bis(2-hydroxyethylamino)benzoic acid?
The canonical SMILES for 4-ethoxycarbonyl-2,5-bis(2-hydroxyethylamino)benzoic acid is CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO.
What is the InChIKey of 4-ethoxycarbonyl-2,5-bis(2-hydroxyethylamino)benzoic acid?
The InChIKey is XUTKOWDDAPBQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-2-22-14(21)10-8-11(15-3-5-17)9(13(19)20)7-12(10)16-4-6-18/h7-8,15-18H,2-6H2,1H3,(H,19,20).
What are the key properties of 4-ethoxycarbonyl-2,5-bis(2-hydroxyethylamino)benzoic acid?
4-ethoxycarbonyl-2,5-bis(2-hydroxyethylamino)benzoic acid has a molecular weight of 312.32 g/mol, XLogP of 0.37, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-2,5-bis(2-hydroxyethylamino)benzoic acid is sourced from PubChem (CID 23422792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).