(2,5-dihydroxypyrrol-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate

C27H17F2NO8S — CID 123967037

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate
SMILESCC(=O)Oc1c(F)cc2cc(-c3ccc(Cc4ccc(C(=O)On5c(O)ccc5O)cc4)s3)c(=O)oc2c1F
InChIInChI=1S/C27H17F2NO8S/c1-13(31)36-25-19(28)12-16-11-18(27(35)37-24(16)23(25)29)20-7-6-17(39-20)10-14-2-4-15(5-3-14)26(34)38-30-21(32)8-9-22(30)33/h2-9,11-12,32-33H,10H2,1H3
InChIKeyOAPKROMXVUAGIF-UHFFFAOYSA-N
MW553.50 g/mol
LogP4.80
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate

(2,5-dihydroxypyrrol-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate (PubChem CID 123967037) has the molecular formula C27H17F2NO8S and a molecular weight of 553.50 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate
PubChem CID123967037
Molecular FormulaC27H17F2NO8S
Molecular Weight553.50 g/mol
Exact Mass553.06
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate
SMILESCC(=O)Oc1c(F)cc2cc(-c3ccc(Cc4ccc(C(=O)On5c(O)ccc5O)cc4)s3)c(=O)oc2c1F
InChIInChI=1S/C27H17F2NO8S/c1-13(31)36-25-19(28)12-16-11-18(27(35)37-24(16)23(25)29)20-7-6-17(39-20)10-14-2-4-15(5-3-14)26(34)38-30-21(32)8-9-22(30)33/h2-9,11-12,32-33H,10H2,1H3
InChIKeyOAPKROMXVUAGIF-UHFFFAOYSA-N
XLogP4.80
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate (CID 123967037) is (2,5-dihydroxypyrrol-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate is CC(=O)Oc1c(F)cc2cc(-c3ccc(Cc4ccc(C(=O)On5c(O)ccc5O)cc4)s3)c(=O)oc2c1F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate?
The InChIKey is OAPKROMXVUAGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F2NO8S/c1-13(31)36-25-19(28)12-16-11-18(27(35)37-24(16)23(25)29)20-7-6-17(39-20)10-14-2-4-15(5-3-14)26(34)38-30-21(32)8-9-22(30)33/h2-9,11-12,32-33H,10H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate has a molecular weight of 553.50 g/mol, XLogP of 4.80, 6 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) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate is sourced from PubChem (CID 123967037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).