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

C27H17F2NO8S — CID 56592053

IUPAC(2,5-dioxopyrrolidin-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)CCC5=O)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/h2-7,11-12H,8-10H2,1H3
InChIKeyDKHZNFBGDPAMCE-UHFFFAOYSA-N
MW553.50 g/mol
LogP4.54
Rot. Bonds6

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

(2,5-dioxopyrrolidin-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate (PubChem CID 56592053) has the molecular formula C27H17F2NO8S and a molecular weight of 553.50 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate
PubChem CID56592053
Molecular FormulaC27H17F2NO8S
Molecular Weight553.50 g/mol
Exact Mass553.06
IUPAC Name(2,5-dioxopyrrolidin-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)CCC5=O)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/h2-7,11-12H,8-10H2,1H3
InChIKeyDKHZNFBGDPAMCE-UHFFFAOYSA-N
XLogP4.54
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate (CID 56592053) is (2,5-dioxopyrrolidin-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-dioxopyrrolidin-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-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)CCC5=O)cc4)s3)c(=O)oc2c1F.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate?
The InChIKey is DKHZNFBGDPAMCE-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/h2-7,11-12H,8-10H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate?
(2,5-dioxopyrrolidin-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 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[5-(7-acetyloxy-6,8-difluoro-2-oxochromen-3-yl)thiophen-2-yl]methyl]benzoate is sourced from PubChem (CID 56592053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).