(E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid

C24H15NO8 — CID 70418993

IUPAC(E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid
SMILESNC(=O)/C=C(/C(=O)O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C24H15NO8/c25-21(28)10-14(22(29)30)11-1-4-16-15(7-11)23(31)33-24(16)17-5-2-12(26)8-19(17)32-20-9-13(27)3-6-18(20)24/h1-10,26-27H,(H2,25,28)(H,29,30)/b14-10+
InChIKeyIDXCEIGSFRCJCR-GXDHUFHOSA-N
MW445.38 g/mol
LogP2.62
Rot. Bonds3

About (E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid

(E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid (PubChem CID 70418993) has the molecular formula C24H15NO8 and a molecular weight of 445.38 g/mol. Its IUPAC name is (E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid
PubChem CID70418993
Molecular FormulaC24H15NO8
Molecular Weight445.38 g/mol
Exact Mass445.08
IUPAC Name(E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid
SMILESNC(=O)/C=C(/C(=O)O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C24H15NO8/c25-21(28)10-14(22(29)30)11-1-4-16-15(7-11)23(31)33-24(16)17-5-2-12(26)8-19(17)32-20-9-13(27)3-6-18(20)24/h1-10,26-27H,(H2,25,28)(H,29,30)/b14-10+
InChIKeyIDXCEIGSFRCJCR-GXDHUFHOSA-N
XLogP2.62
TPSA156.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid (CID 70418993) is (E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid is NC(=O)/C=C(/C(=O)O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of (E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid?
The InChIKey is IDXCEIGSFRCJCR-GXDHUFHOSA-N. The full InChI is InChI=1S/C24H15NO8/c25-21(28)10-14(22(29)30)11-1-4-16-15(7-11)23(31)33-24(16)17-5-2-12(26)8-19(17)32-20-9-13(27)3-6-18(20)24/h1-10,26-27H,(H2,25,28)(H,29,30)/b14-10+.
What are the key properties of (E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid?
(E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid has a molecular weight of 445.38 g/mol, XLogP of 2.62, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 70418993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).