3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C29H21NO7 — CID 154578233

IUPAC3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C29H21NO7/c31-18-4-1-16(2-5-18)11-12-30-27(34)17-3-8-21-24(13-17)29(37-28(21)35)22-9-6-19(32)14-25(22)36-26-15-20(33)7-10-23(26)29/h1-10,13-15,31-33H,11-12H2,(H,30,34)
InChIKeyMBRIXJGEZTYZFP-UHFFFAOYSA-N
MW495.49 g/mol
LogP4.34
Rot. Bonds4

About 3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 154578233) has the molecular formula C29H21NO7 and a molecular weight of 495.49 g/mol. Its IUPAC name is 3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound Name3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID154578233
Molecular FormulaC29H21NO7
Molecular Weight495.49 g/mol
Exact Mass495.13
IUPAC Name3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C29H21NO7/c31-18-4-1-16(2-5-18)11-12-30-27(34)17-3-8-21-24(13-17)29(37-28(21)35)22-9-6-19(32)14-25(22)36-26-15-20(33)7-10-23(26)29/h1-10,13-15,31-33H,11-12H2,(H,30,34)
InChIKeyMBRIXJGEZTYZFP-UHFFFAOYSA-N
XLogP4.34
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-aminopentyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 155291841
tert-butyl N-[[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexylcarbamoyl]phenyl]methyl]carbamate;ethane
CID 169149908
3',6'-dihydroxy-1-oxo-N-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 10698201
4-(aminomethyl)benzaldehyde;3',6'-dihydroxy-N-[6-(methylamino)hexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 169149845
N-[2-(2-aminoethoxy)ethyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
CID 145379120
2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid
CID 137481418
[2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid
CID 3083452
N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 67368686
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide
CID 70191033
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
CID 67619048
4-(aminomethyl)-N-[6-(methylamino)hexyl]benzamide;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde
CID 169149854
4-(2-aminoethyl)phenol;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 66603289

Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of 3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 154578233) is 3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for 3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for 3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is O=C(NCCc1ccc(O)cc1)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is MBRIXJGEZTYZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO7/c31-18-4-1-16(2-5-18)11-12-30-27(34)17-3-8-21-24(13-17)29(37-28(21)35)22-9-6-19(32)14-25(22)36-26-15-20(33)7-10-23(26)29/h1-10,13-15,31-33H,11-12H2,(H,30,34).
What are the key properties of 3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 495.49 g/mol, XLogP of 4.34, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 154578233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).