N-butyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C25H21NO6 — CID 6420166

IUPACN-butyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C25H21NO6/c1-2-3-10-26-23(29)14-4-7-17-20(11-14)25(32-24(17)30)18-8-5-15(27)12-21(18)31-22-13-16(28)6-9-19(22)25/h4-9,11-13,27-28H,2-3,10H2,1H3,(H,26,29)
InChIKeyYWNWQYRWEATRRM-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.20
Rot. Bonds4

About N-butyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

N-butyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 6420166) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is N-butyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-butyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID6420166
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC NameN-butyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C25H21NO6/c1-2-3-10-26-23(29)14-4-7-17-20(11-14)25(32-24(17)30)18-8-5-15(27)12-21(18)31-22-13-16(28)6-9-19(22)25/h4-9,11-13,27-28H,2-3,10H2,1H3,(H,26,29)
InChIKeyYWNWQYRWEATRRM-UHFFFAOYSA-N
XLogP4.20
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of N-butyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 6420166) is N-butyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for N-butyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for N-butyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of N-butyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is YWNWQYRWEATRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6/c1-2-3-10-26-23(29)14-4-7-17-20(11-14)25(32-24(17)30)18-8-5-15(27)12-21(18)31-22-13-16(28)6-9-19(22)25/h4-9,11-13,27-28H,2-3,10H2,1H3,(H,26,29).
What are the key properties of N-butyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
N-butyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 6420166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).