(2,5-dihydroxypyrrol-1-yl) 6-[5-[7-(acetyloxymethoxy)-5,6,8-trifluoro-2-oxochromen-3-yl]thiophen-2-yl]hexanoate

C26H22F3NO9S — CID 123497959

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[5-[7-(acetyloxymethoxy)-5,6,8-trifluoro-2-oxochromen-3-yl]thiophen-2-yl]hexanoate
SMILESCC(=O)OCOc1c(F)c(F)c2cc(-c3ccc(CCCCCC(=O)On4c(O)ccc4O)s3)c(=O)oc2c1F
InChIInChI=1S/C26H22F3NO9S/c1-13(31)36-12-37-25-22(28)21(27)16-11-15(26(35)38-24(16)23(25)29)17-8-7-14(40-17)5-3-2-4-6-20(34)39-30-18(32)9-10-19(30)33/h7-11,32-33H,2-6,12H2,1H3
InChIKeySLVPZYCSBXJTOM-UHFFFAOYSA-N
MW581.52 g/mol
LogP4.81
Rot. Bonds11

About (2,5-dihydroxypyrrol-1-yl) 6-[5-[7-(acetyloxymethoxy)-5,6,8-trifluoro-2-oxochromen-3-yl]thiophen-2-yl]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[5-[7-(acetyloxymethoxy)-5,6,8-trifluoro-2-oxochromen-3-yl]thiophen-2-yl]hexanoate (PubChem CID 123497959) has the molecular formula C26H22F3NO9S and a molecular weight of 581.52 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[5-[7-(acetyloxymethoxy)-5,6,8-trifluoro-2-oxochromen-3-yl]thiophen-2-yl]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[5-[7-(acetyloxymethoxy)-5,6,8-trifluoro-2-oxochromen-3-yl]thiophen-2-yl]hexanoate
PubChem CID123497959
Molecular FormulaC26H22F3NO9S
Molecular Weight581.52 g/mol
Exact Mass581.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[5-[7-(acetyloxymethoxy)-5,6,8-trifluoro-2-oxochromen-3-yl]thiophen-2-yl]hexanoate
SMILESCC(=O)OCOc1c(F)c(F)c2cc(-c3ccc(CCCCCC(=O)On4c(O)ccc4O)s3)c(=O)oc2c1F
InChIInChI=1S/C26H22F3NO9S/c1-13(31)36-12-37-25-22(28)21(27)16-11-15(26(35)38-24(16)23(25)29)17-8-7-14(40-17)5-3-2-4-6-20(34)39-30-18(32)9-10-19(30)33/h7-11,32-33H,2-6,12H2,1H3
InChIKeySLVPZYCSBXJTOM-UHFFFAOYSA-N
XLogP4.81
TPSA137.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.52
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[5-[7-(acetyloxymethoxy)-5,6,8-trifluoro-2-oxochromen-3-yl]thiophen-2-yl]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[5-[7-(acetyloxymethoxy)-5,6,8-trifluoro-2-oxochromen-3-yl]thiophen-2-yl]hexanoate (CID 123497959) is (2,5-dihydroxypyrrol-1-yl) 6-[5-[7-(acetyloxymethoxy)-5,6,8-trifluoro-2-oxochromen-3-yl]thiophen-2-yl]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[5-[7-(acetyloxymethoxy)-5,6,8-trifluoro-2-oxochromen-3-yl]thiophen-2-yl]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[5-[7-(acetyloxymethoxy)-5,6,8-trifluoro-2-oxochromen-3-yl]thiophen-2-yl]hexanoate is CC(=O)OCOc1c(F)c(F)c2cc(-c3ccc(CCCCCC(=O)On4c(O)ccc4O)s3)c(=O)oc2c1F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[5-[7-(acetyloxymethoxy)-5,6,8-trifluoro-2-oxochromen-3-yl]thiophen-2-yl]hexanoate?
The InChIKey is SLVPZYCSBXJTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO9S/c1-13(31)36-12-37-25-22(28)21(27)16-11-15(26(35)38-24(16)23(25)29)17-8-7-14(40-17)5-3-2-4-6-20(34)39-30-18(32)9-10-19(30)33/h7-11,32-33H,2-6,12H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[5-[7-(acetyloxymethoxy)-5,6,8-trifluoro-2-oxochromen-3-yl]thiophen-2-yl]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[5-[7-(acetyloxymethoxy)-5,6,8-trifluoro-2-oxochromen-3-yl]thiophen-2-yl]hexanoate has a molecular weight of 581.52 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[5-[7-(acetyloxymethoxy)-5,6,8-trifluoro-2-oxochromen-3-yl]thiophen-2-yl]hexanoate is sourced from PubChem (CID 123497959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).