(2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate

C25H22FNO8S — CID 123779107

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
SMILESCC(=O)Oc1cc2oc(=O)c(-c3ccc(CCCCCC(=O)On4c(O)ccc4O)s3)cc2cc1F
InChIInChI=1S/C25H22FNO8S/c1-14(28)33-20-13-19-15(12-18(20)26)11-17(25(32)34-19)21-8-7-16(36-21)5-3-2-4-6-24(31)35-27-22(29)9-10-23(27)30/h7-13,29-30H,2-6H2,1H3
InChIKeyUVNIUONQGMZXEE-UHFFFAOYSA-N
MW515.52 g/mol
LogP4.56
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate (PubChem CID 123779107) has the molecular formula C25H22FNO8S and a molecular weight of 515.52 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
PubChem CID123779107
Molecular FormulaC25H22FNO8S
Molecular Weight515.52 g/mol
Exact Mass515.11
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
SMILESCC(=O)Oc1cc2oc(=O)c(-c3ccc(CCCCCC(=O)On4c(O)ccc4O)s3)cc2cc1F
InChIInChI=1S/C25H22FNO8S/c1-14(28)33-20-13-19-15(12-18(20)26)11-17(25(32)34-19)21-8-7-16(36-21)5-3-2-4-6-24(31)35-27-22(29)9-10-23(27)30/h7-13,29-30H,2-6H2,1H3
InChIKeyUVNIUONQGMZXEE-UHFFFAOYSA-N
XLogP4.56
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate 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

2-[6-(2,5-Dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-5-(5-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophene-3-sulfonic acid
CID 90943829
5-(6-Chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid
CID 91003585
5-(6,8-Difluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid
CID 91170002
6-(2,7-difluoro-6-hydroxy-4aH-xanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-2,3-difluorobenzoic acid
CID 91185742
2-(2,7-Difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid
CID 91552072
(2,5-Dihydroxypyrrol-1-yl) 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 91595586
(2,5-Dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
CID 123278519
(2,5-Dihydroxypyrrol-1-yl) 7-acetyloxy-5-fluoro-2-oxochromene-3-carboxylate
CID 123421197
(2,5-Dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-5-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
CID 123458257
(2,5-Dihydroxypyrrol-1-yl) 6-[5-[7-(acetyloxymethoxy)-5,6,8-trifluoro-2-oxochromen-3-yl]thiophen-2-yl]hexanoate
CID 123497959
(2,5-Dihydroxypyrrol-1-yl) 7-acetyloxy-6,8-difluoro-2-oxochromene-3-carboxylate
CID 123546837
(2,5-Dihydroxypyrrol-1-yl) 7-acetyloxy-6-fluoro-2-oxochromene-3-carboxylate
CID 123726621

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate (CID 123779107) is (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate is CC(=O)Oc1cc2oc(=O)c(-c3ccc(CCCCCC(=O)On4c(O)ccc4O)s3)cc2cc1F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The InChIKey is UVNIUONQGMZXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO8S/c1-14(28)33-20-13-19-15(12-18(20)26)11-17(25(32)34-19)21-8-7-16(36-21)5-3-2-4-6-24(31)35-27-22(29)9-10-23(27)30/h7-13,29-30H,2-6H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate has a molecular weight of 515.52 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate is sourced from PubChem (CID 123779107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).