2,4-bis[4-(dimethylamino)-2-hydroxyphenyl]-5-oxocyclopentane-1,3-diolate

C21H24N2O5-2 — CID 140603980

IUPAC2,4-bis[4-(dimethylamino)-2-hydroxyphenyl]-5-oxocyclopentane-1,3-diolate
SMILESCN(C)c1ccc(C2C(=O)C([O-])C(c3ccc(N(C)C)cc3O)C2[O-])c(O)c1
InChIInChI=1S/C21H24N2O5/c1-22(2)11-5-7-13(15(24)9-11)17-19(26)18(21(28)20(17)27)14-8-6-12(23(3)4)10-16(14)25/h5-10,17-20,24-25H,1-4H3/q-2
InChIKeyHDYVAOZIULYOAT-UHFFFAOYSA-N
MW384.43 g/mol
LogP0.14
Rot. Bonds4

About 2,4-bis[4-(dimethylamino)-2-hydroxyphenyl]-5-oxocyclopentane-1,3-diolate

2,4-bis[4-(dimethylamino)-2-hydroxyphenyl]-5-oxocyclopentane-1,3-diolate (PubChem CID 140603980) has the molecular formula C21H24N2O5-2 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2,4-bis[4-(dimethylamino)-2-hydroxyphenyl]-5-oxocyclopentane-1,3-diolate.

Molecular Properties

Compound Name2,4-bis[4-(dimethylamino)-2-hydroxyphenyl]-5-oxocyclopentane-1,3-diolate
PubChem CID140603980
Molecular FormulaC21H24N2O5-2
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2,4-bis[4-(dimethylamino)-2-hydroxyphenyl]-5-oxocyclopentane-1,3-diolate
SMILESCN(C)c1ccc(C2C(=O)C([O-])C(c3ccc(N(C)C)cc3O)C2[O-])c(O)c1
InChIInChI=1S/C21H24N2O5/c1-22(2)11-5-7-13(15(24)9-11)17-19(26)18(21(28)20(17)27)14-8-6-12(23(3)4)10-16(14)25/h5-10,17-20,24-25H,1-4H3/q-2
InChIKeyHDYVAOZIULYOAT-UHFFFAOYSA-N
XLogP0.14
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(dimethylamino)-2-hydroxyphenyl]-5-oxocyclopentane-1,3-diolate?
The IUPAC name of 2,4-bis[4-(dimethylamino)-2-hydroxyphenyl]-5-oxocyclopentane-1,3-diolate (CID 140603980) is 2,4-bis[4-(dimethylamino)-2-hydroxyphenyl]-5-oxocyclopentane-1,3-diolate.
What is the SMILES notation for 2,4-bis[4-(dimethylamino)-2-hydroxyphenyl]-5-oxocyclopentane-1,3-diolate?
The canonical SMILES for 2,4-bis[4-(dimethylamino)-2-hydroxyphenyl]-5-oxocyclopentane-1,3-diolate is CN(C)c1ccc(C2C(=O)C([O-])C(c3ccc(N(C)C)cc3O)C2[O-])c(O)c1.
What is the InChIKey of 2,4-bis[4-(dimethylamino)-2-hydroxyphenyl]-5-oxocyclopentane-1,3-diolate?
The InChIKey is HDYVAOZIULYOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-22(2)11-5-7-13(15(24)9-11)17-19(26)18(21(28)20(17)27)14-8-6-12(23(3)4)10-16(14)25/h5-10,17-20,24-25H,1-4H3/q-2.
What are the key properties of 2,4-bis[4-(dimethylamino)-2-hydroxyphenyl]-5-oxocyclopentane-1,3-diolate?
2,4-bis[4-(dimethylamino)-2-hydroxyphenyl]-5-oxocyclopentane-1,3-diolate has a molecular weight of 384.43 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(dimethylamino)-2-hydroxyphenyl]-5-oxocyclopentane-1,3-diolate is sourced from PubChem (CID 140603980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).