3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;2-(1H-pyrrol-2-ylmethylidene)pyrrole

C30H20N2O7 — CID 174919297

IUPAC3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;2-(1H-pyrrol-2-ylmethylidene)pyrrole
SMILESC1=CC(=Cc2ccc[nH]2)N=C1.O=C(O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C21H12O7.C9H8N2/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21;1-3-8(10-5-1)7-9-4-2-6-11-9/h1-9,22-23H,(H,24,25);1-7,10H
InChIKeyXXILVDLFGLSJLO-UHFFFAOYSA-N
MW520.50 g/mol
LogP5.36
Rot. Bonds2

About 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;2-(1H-pyrrol-2-ylmethylidene)pyrrole

3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;2-(1H-pyrrol-2-ylmethylidene)pyrrole (PubChem CID 174919297) has the molecular formula C30H20N2O7 and a molecular weight of 520.50 g/mol. Its IUPAC name is 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;2-(1H-pyrrol-2-ylmethylidene)pyrrole.

Molecular Properties

Compound Name3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;2-(1H-pyrrol-2-ylmethylidene)pyrrole
PubChem CID174919297
Molecular FormulaC30H20N2O7
Molecular Weight520.50 g/mol
Exact Mass520.13
IUPAC Name3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;2-(1H-pyrrol-2-ylmethylidene)pyrrole
SMILESC1=CC(=Cc2ccc[nH]2)N=C1.O=C(O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C21H12O7.C9H8N2/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21;1-3-8(10-5-1)7-9-4-2-6-11-9/h1-9,22-23H,(H,24,25);1-7,10H
InChIKeyXXILVDLFGLSJLO-UHFFFAOYSA-N
XLogP5.36
TPSA141.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.50
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 90689393
3',10'-dihydroxy-3-oxospiro[2-benzofuran-1,7'-benzo[c]xanthene]-5-carboxylic acid
CID 101063624
(E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid
CID 70418993
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;diphenylmethanone
CID 68707787
2'-chloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 175430807
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 12994513
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 131952933
3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 54321497
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967

Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;2-(1H-pyrrol-2-ylmethylidene)pyrrole?
The IUPAC name of 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;2-(1H-pyrrol-2-ylmethylidene)pyrrole (CID 174919297) is 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;2-(1H-pyrrol-2-ylmethylidene)pyrrole.
What is the SMILES notation for 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;2-(1H-pyrrol-2-ylmethylidene)pyrrole?
The canonical SMILES for 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;2-(1H-pyrrol-2-ylmethylidene)pyrrole is C1=CC(=Cc2ccc[nH]2)N=C1.O=C(O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;2-(1H-pyrrol-2-ylmethylidene)pyrrole?
The InChIKey is XXILVDLFGLSJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O7.C9H8N2/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21;1-3-8(10-5-1)7-9-4-2-6-11-9/h1-9,22-23H,(H,24,25);1-7,10H.
What are the key properties of 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;2-(1H-pyrrol-2-ylmethylidene)pyrrole?
3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;2-(1H-pyrrol-2-ylmethylidene)pyrrole has a molecular weight of 520.50 g/mol, XLogP of 5.36, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid;2-(1H-pyrrol-2-ylmethylidene)pyrrole is sourced from PubChem (CID 174919297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).