N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-2-methylprop-2-enamide

C24H17NO6 — CID 22098048

IUPACN-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C24H17NO6/c1-12(2)22(28)25-18-5-3-4-17-21(18)23(29)31-24(17)15-8-6-13(26)10-19(15)30-20-11-14(27)7-9-16(20)24/h3-11,26-27H,1H2,2H3,(H,25,28)
InChIKeyVALUTEXQCVNQOH-UHFFFAOYSA-N
MW415.40 g/mol
LogP4.18
Rot. Bonds2

About N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-2-methylprop-2-enamide

N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-2-methylprop-2-enamide (PubChem CID 22098048) has the molecular formula C24H17NO6 and a molecular weight of 415.40 g/mol. Its IUPAC name is N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-2-methylprop-2-enamide
PubChem CID22098048
Molecular FormulaC24H17NO6
Molecular Weight415.40 g/mol
Exact Mass415.11
IUPAC NameN-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C24H17NO6/c1-12(2)22(28)25-18-5-3-4-17-21(18)23(29)31-24(17)15-8-6-13(26)10-19(15)30-20-11-14(27)7-9-16(20)24/h3-11,26-27H,1H2,2H3,(H,25,28)
InChIKeyVALUTEXQCVNQOH-UHFFFAOYSA-N
XLogP4.18
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide
CID 18408292
7-acetyl-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 67395441
CID 87130951
CID 87130951
CID 57106395
CID 57106395
2-[(2R)-2-amino-3-oxopropyl]sulfanyl-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide
CID 173289141
7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 90302910
7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 68571230
7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 90756649
7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18961660
3',6'-dihydroxy-7-(methoxymethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154937336
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
6,7-difluoro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 22476663

Frequently Asked Questions

What is the IUPAC name of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-2-methylprop-2-enamide?
The IUPAC name of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-2-methylprop-2-enamide (CID 22098048) is N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-2-methylprop-2-enamide?
The canonical SMILES for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-2-methylprop-2-enamide is C=C(C)C(=O)Nc1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-2-methylprop-2-enamide?
The InChIKey is VALUTEXQCVNQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO6/c1-12(2)22(28)25-18-5-3-4-17-21(18)23(29)31-24(17)15-8-6-13(26)10-19(15)30-20-11-14(27)7-9-16(20)24/h3-11,26-27H,1H2,2H3,(H,25,28).
What are the key properties of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-2-methylprop-2-enamide?
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-2-methylprop-2-enamide has a molecular weight of 415.40 g/mol, XLogP of 4.18, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-2-methylprop-2-enamide is sourced from PubChem (CID 22098048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).