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

C24H15NO8 — CID 15372227

IUPAC(E)-4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C24H15NO8/c26-13-2-5-17-19(10-13)32-20-11-14(27)3-6-18(20)24(17)16-4-1-12(9-15(16)23(31)33-24)25-21(28)7-8-22(29)30/h1-11,26-27H,(H,25,28)(H,29,30)/b8-7+
InChIKeyQNSPCTIVGNRMCN-BQYQJAHWSA-N
MW445.38 g/mol
LogP3.25
Rot. Bonds3

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

(E)-4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 15372227) has the molecular formula C24H15NO8 and a molecular weight of 445.38 g/mol. Its IUPAC name is (E)-4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-4-oxobut-2-enoic acid
PubChem CID15372227
Molecular FormulaC24H15NO8
Molecular Weight445.38 g/mol
Exact Mass445.08
IUPAC Name(E)-4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C24H15NO8/c26-13-2-5-17-19(10-13)32-20-11-14(27)3-6-18(20)24(17)16-4-1-12(9-15(16)23(31)33-24)25-21(28)7-8-22(29)30/h1-11,26-27H,(H,25,28)(H,29,30)/b8-7+
InChIKeyQNSPCTIVGNRMCN-BQYQJAHWSA-N
XLogP3.25
TPSA142.39 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 ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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NR5A probe 6N-FAM
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fl-SAHA
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2-[[3-[(4-Acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]carbamoyl]benzoic acid
CID 14523561
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[[(2R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]phenyl]thiourea
CID 15115513
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]phenyl]thiourea
CID 15115514
1-(3',6'-Dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]thiourea
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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-4-oxobut-2-enoic acid (CID 15372227) is (E)-4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of (E)-4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is QNSPCTIVGNRMCN-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H15NO8/c26-13-2-5-17-19(10-13)32-20-11-14(27)3-6-18(20)24(17)16-4-1-12(9-15(16)23(31)33-24)25-21(28)7-8-22(29)30/h1-11,26-27H,(H,25,28)(H,29,30)/b8-7+.
What are the key properties of (E)-4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 445.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 15372227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).