(2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6,8-difluoro-2-oxochromene-3-carboxylate

C16H9F2NO8 — CID 123546837

IUPAC(2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6,8-difluoro-2-oxochromene-3-carboxylate
SMILESCC(=O)Oc1c(F)cc2cc(C(=O)On3c(O)ccc3O)c(=O)oc2c1F
InChIInChI=1S/C16H9F2NO8/c1-6(20)25-14-9(17)5-7-4-8(15(23)26-13(7)12(14)18)16(24)27-19-10(21)2-3-11(19)22/h2-5,21-22H,1H3
InChIKeyLWNGYBCBRBWWHB-UHFFFAOYSA-N
MW381.24 g/mol
LogP1.48
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6,8-difluoro-2-oxochromene-3-carboxylate

(2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6,8-difluoro-2-oxochromene-3-carboxylate (PubChem CID 123546837) has the molecular formula C16H9F2NO8 and a molecular weight of 381.24 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6,8-difluoro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6,8-difluoro-2-oxochromene-3-carboxylate
PubChem CID123546837
Molecular FormulaC16H9F2NO8
Molecular Weight381.24 g/mol
Exact Mass381.03
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6,8-difluoro-2-oxochromene-3-carboxylate
SMILESCC(=O)Oc1c(F)cc2cc(C(=O)On3c(O)ccc3O)c(=O)oc2c1F
InChIInChI=1S/C16H9F2NO8/c1-6(20)25-14-9(17)5-7-4-8(15(23)26-13(7)12(14)18)16(24)27-19-10(21)2-3-11(19)22/h2-5,21-22H,1H3
InChIKeyLWNGYBCBRBWWHB-UHFFFAOYSA-N
XLogP1.48
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 54087377
7-[4-(2,5-Dihydroxypyrrol-1-yl)butoxy]-8-ethyl-4-(trifluoromethyl)chromen-2-one
CID 90718719
7-[4-(2,5-Dihydroxypyrrol-1-yl)butoxy]-8-ethyl-6-propyl-4-(trifluoromethyl)chromen-2-one
CID 90781803
(2,5-Dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 90807173
7-[4-(2,5-Dihydroxypyrrol-1-yl)but-2-enoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one
CID 90823383
7-[3-(2,5-Dihydroxypyrrol-1-yl)propoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one
CID 90830448
7-[4-(2,5-Dihydroxypyrrol-1-yl)butoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one
CID 91102206
8-Butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-6-propyl-4-(trifluoromethyl)chromen-2-one
CID 91298339
7-[4-(2,5-Dihydroxypyrrol-1-yl)butoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one
CID 91300687
8-Butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-4-(trifluoromethyl)chromen-2-one
CID 91437608
(2,5-Dihydroxypyrrol-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate
CID 91493097
(2,5-Dihydroxypyrrol-1-yl) 6-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexanoate
CID 91552855

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6,8-difluoro-2-oxochromene-3-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6,8-difluoro-2-oxochromene-3-carboxylate (CID 123546837) is (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6,8-difluoro-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6,8-difluoro-2-oxochromene-3-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6,8-difluoro-2-oxochromene-3-carboxylate is CC(=O)Oc1c(F)cc2cc(C(=O)On3c(O)ccc3O)c(=O)oc2c1F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6,8-difluoro-2-oxochromene-3-carboxylate?
The InChIKey is LWNGYBCBRBWWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2NO8/c1-6(20)25-14-9(17)5-7-4-8(15(23)26-13(7)12(14)18)16(24)27-19-10(21)2-3-11(19)22/h2-5,21-22H,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6,8-difluoro-2-oxochromene-3-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6,8-difluoro-2-oxochromene-3-carboxylate has a molecular weight of 381.24 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6,8-difluoro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 123546837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).