2',7'-difluoro-3',6'-dihydroxy-N-[2-(2-hydroxyethoxy)ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide

C25H19F2NO8 — CID 121231518

IUPAC2',7'-difluoro-3',6'-dihydroxy-N-[2-(2-hydroxyethoxy)ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
SMILESO=C(NCCOCCO)c1ccc2c(c1)C(=O)OC21c2cc(F)c(O)cc2Oc2cc(O)c(F)cc21
InChIInChI=1S/C25H19F2NO8/c26-17-8-15-21(10-19(17)30)35-22-11-20(31)18(27)9-16(22)25(15)14-2-1-12(7-13(14)24(33)36-25)23(32)28-3-5-34-6-4-29/h1-2,7-11,29-31H,3-6H2,(H,28,32)
InChIKeyXRZKNBNMRSAIPH-UHFFFAOYSA-N
MW499.42 g/mol
LogP2.68
Rot. Bonds6

About 2',7'-difluoro-3',6'-dihydroxy-N-[2-(2-hydroxyethoxy)ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide

2',7'-difluoro-3',6'-dihydroxy-N-[2-(2-hydroxyethoxy)ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide (PubChem CID 121231518) has the molecular formula C25H19F2NO8 and a molecular weight of 499.42 g/mol. Its IUPAC name is 2',7'-difluoro-3',6'-dihydroxy-N-[2-(2-hydroxyethoxy)ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound Name2',7'-difluoro-3',6'-dihydroxy-N-[2-(2-hydroxyethoxy)ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
PubChem CID121231518
Molecular FormulaC25H19F2NO8
Molecular Weight499.42 g/mol
Exact Mass499.11
IUPAC Name2',7'-difluoro-3',6'-dihydroxy-N-[2-(2-hydroxyethoxy)ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
SMILESO=C(NCCOCCO)c1ccc2c(c1)C(=O)OC21c2cc(F)c(O)cc2Oc2cc(O)c(F)cc21
InChIInChI=1S/C25H19F2NO8/c26-17-8-15-21(10-19(17)30)35-22-11-20(31)18(27)9-16(22)25(15)14-2-1-12(7-13(14)24(33)36-25)23(32)28-3-5-34-6-4-29/h1-2,7-11,29-31H,3-6H2,(H,28,32)
InChIKeyXRZKNBNMRSAIPH-UHFFFAOYSA-N
XLogP2.68
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2',7'-difluoro-3',6'-dihydroxy-N-[2-(2-hydroxyethoxy)ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(Fluorescein-5(6)-carboxamido)hexanoic acid N-hydroxysuccinimide ester
CID 12189204
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]butanoylamino]methyl]benzoic acid
CID 10372531
(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate
CID 72199572
7-(4-((4-(Trifluoromethyl)phenethyl)carbamoyl)phenoxy)-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599590
2-[(3',6'-Dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
CID 70876885
(2S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate
CID 72199570
FAM alkyne, 5-isomer
CID 89857150
(4S)-5-amino-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 171343948
6-(3',6'-Dipivaloyl-fluorescein-6-carboxamido)hexan-1-ol
CID 99653141
N-[6-(Acetylamino)hexyl]-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxamide
CID 20836625
2-(3-Hydroxy-6-oxoxanthen-9-yl)-5-[(4-methylphenyl)methylcarbamoyl]benzoic acid
CID 145945991
N-butyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 6420166

Frequently Asked Questions

What is the IUPAC name of 2',7'-difluoro-3',6'-dihydroxy-N-[2-(2-hydroxyethoxy)ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?
The IUPAC name of 2',7'-difluoro-3',6'-dihydroxy-N-[2-(2-hydroxyethoxy)ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide (CID 121231518) is 2',7'-difluoro-3',6'-dihydroxy-N-[2-(2-hydroxyethoxy)ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide.
What is the SMILES notation for 2',7'-difluoro-3',6'-dihydroxy-N-[2-(2-hydroxyethoxy)ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?
The canonical SMILES for 2',7'-difluoro-3',6'-dihydroxy-N-[2-(2-hydroxyethoxy)ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide is O=C(NCCOCCO)c1ccc2c(c1)C(=O)OC21c2cc(F)c(O)cc2Oc2cc(O)c(F)cc21.
What is the InChIKey of 2',7'-difluoro-3',6'-dihydroxy-N-[2-(2-hydroxyethoxy)ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?
The InChIKey is XRZKNBNMRSAIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO8/c26-17-8-15-21(10-19(17)30)35-22-11-20(31)18(27)9-16(22)25(15)14-2-1-12(7-13(14)24(33)36-25)23(32)28-3-5-34-6-4-29/h1-2,7-11,29-31H,3-6H2,(H,28,32).
What are the key properties of 2',7'-difluoro-3',6'-dihydroxy-N-[2-(2-hydroxyethoxy)ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?
2',7'-difluoro-3',6'-dihydroxy-N-[2-(2-hydroxyethoxy)ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide has a molecular weight of 499.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-difluoro-3',6'-dihydroxy-N-[2-(2-hydroxyethoxy)ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 121231518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).