6-(benzo[f][1,3]benzoxazol-2-ylamino)-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C32H20N2O5 — CID 163681251

IUPAC6-(benzo[f][1,3]benzoxazol-2-ylamino)-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2cc(Nc3nc4cc5ccccc5cc4o3)ccc21
InChIInChI=1S/C32H20N2O5/c1-17-6-9-24-27(12-17)37-28-16-21(35)8-11-25(28)32(24)23-10-7-20(15-22(23)30(36)39-32)33-31-34-26-13-18-4-2-3-5-19(18)14-29(26)38-31/h2-16,35H,1H3,(H,33,34)
InChIKeyJLABHUJWQJSVBK-UHFFFAOYSA-N
MW512.52 g/mol
LogP7.31
Rot. Bonds2

About 6-(benzo[f][1,3]benzoxazol-2-ylamino)-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

6-(benzo[f][1,3]benzoxazol-2-ylamino)-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 163681251) has the molecular formula C32H20N2O5 and a molecular weight of 512.52 g/mol. Its IUPAC name is 6-(benzo[f][1,3]benzoxazol-2-ylamino)-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6-(benzo[f][1,3]benzoxazol-2-ylamino)-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID163681251
Molecular FormulaC32H20N2O5
Molecular Weight512.52 g/mol
Exact Mass512.14
IUPAC Name6-(benzo[f][1,3]benzoxazol-2-ylamino)-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2cc(Nc3nc4cc5ccccc5cc4o3)ccc21
InChIInChI=1S/C32H20N2O5/c1-17-6-9-24-27(12-17)37-28-16-21(35)8-11-25(28)32(24)23-10-7-20(15-22(23)30(36)39-32)33-31-34-26-13-18-4-2-3-5-19(18)14-29(26)38-31/h2-16,35H,1H3,(H,33,34)
InChIKeyJLABHUJWQJSVBK-UHFFFAOYSA-N
XLogP7.31
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.52
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(benzo[f][1,3]benzoxazol-2-ylamino)-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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Related Compounds

1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(3,5-dimethylphenyl)thiourea
CID 11813225
3',6'-dihydroxy-6-[(4-methoxy-1,3,5-triazin-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54070991
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
CID 21279228
[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid
CID 174824643
6-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 100914472
6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 100914473
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
N-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide
CID 126502563
N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide
CID 174917065
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560

Frequently Asked Questions

What is the IUPAC name of 6-(benzo[f][1,3]benzoxazol-2-ylamino)-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6-(benzo[f][1,3]benzoxazol-2-ylamino)-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 163681251) is 6-(benzo[f][1,3]benzoxazol-2-ylamino)-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6-(benzo[f][1,3]benzoxazol-2-ylamino)-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6-(benzo[f][1,3]benzoxazol-2-ylamino)-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2cc(Nc3nc4cc5ccccc5cc4o3)ccc21.
What is the InChIKey of 6-(benzo[f][1,3]benzoxazol-2-ylamino)-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is JLABHUJWQJSVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N2O5/c1-17-6-9-24-27(12-17)37-28-16-21(35)8-11-25(28)32(24)23-10-7-20(15-22(23)30(36)39-32)33-31-34-26-13-18-4-2-3-5-19(18)14-29(26)38-31/h2-16,35H,1H3,(H,33,34).
What are the key properties of 6-(benzo[f][1,3]benzoxazol-2-ylamino)-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
6-(benzo[f][1,3]benzoxazol-2-ylamino)-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 512.52 g/mol, XLogP of 7.31, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzo[f][1,3]benzoxazol-2-ylamino)-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 163681251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).