(2,5-dioxopyrrolidin-1-yl) 7-butanoyloxy-6-chloro-8-fluoro-2-oxochromene-3-carboxylate

C18H13ClFNO8 — CID 56591491

IUPAC(2,5-dioxopyrrolidin-1-yl) 7-butanoyloxy-6-chloro-8-fluoro-2-oxochromene-3-carboxylate
SMILESCCCC(=O)Oc1c(Cl)cc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1F
InChIInChI=1S/C18H13ClFNO8/c1-2-3-13(24)27-16-10(19)7-8-6-9(17(25)28-15(8)14(16)20)18(26)29-21-11(22)4-5-12(21)23/h6-7H,2-5H2,1H3
InChIKeySNDLVFBBZUUTOE-UHFFFAOYSA-N
MW425.75 g/mol
LogP2.51
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 7-butanoyloxy-6-chloro-8-fluoro-2-oxochromene-3-carboxylate

(2,5-dioxopyrrolidin-1-yl) 7-butanoyloxy-6-chloro-8-fluoro-2-oxochromene-3-carboxylate (PubChem CID 56591491) has the molecular formula C18H13ClFNO8 and a molecular weight of 425.75 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 7-butanoyloxy-6-chloro-8-fluoro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 7-butanoyloxy-6-chloro-8-fluoro-2-oxochromene-3-carboxylate
PubChem CID56591491
Molecular FormulaC18H13ClFNO8
Molecular Weight425.75 g/mol
Exact Mass425.03
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 7-butanoyloxy-6-chloro-8-fluoro-2-oxochromene-3-carboxylate
SMILESCCCC(=O)Oc1c(Cl)cc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1F
InChIInChI=1S/C18H13ClFNO8/c1-2-3-13(24)27-16-10(19)7-8-6-9(17(25)28-15(8)14(16)20)18(26)29-21-11(22)4-5-12(21)23/h6-7H,2-5H2,1H3
InChIKeySNDLVFBBZUUTOE-UHFFFAOYSA-N
XLogP2.51
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.75
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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) 7-butanoyloxy-6-chloro-8-fluoro-2-oxochromene-3-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 7-butanoyloxy-6-chloro-8-fluoro-2-oxochromene-3-carboxylate (CID 56591491) is (2,5-dioxopyrrolidin-1-yl) 7-butanoyloxy-6-chloro-8-fluoro-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 7-butanoyloxy-6-chloro-8-fluoro-2-oxochromene-3-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 7-butanoyloxy-6-chloro-8-fluoro-2-oxochromene-3-carboxylate is CCCC(=O)Oc1c(Cl)cc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1F.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 7-butanoyloxy-6-chloro-8-fluoro-2-oxochromene-3-carboxylate?
The InChIKey is SNDLVFBBZUUTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO8/c1-2-3-13(24)27-16-10(19)7-8-6-9(17(25)28-15(8)14(16)20)18(26)29-21-11(22)4-5-12(21)23/h6-7H,2-5H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 7-butanoyloxy-6-chloro-8-fluoro-2-oxochromene-3-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 7-butanoyloxy-6-chloro-8-fluoro-2-oxochromene-3-carboxylate has a molecular weight of 425.75 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 7-butanoyloxy-6-chloro-8-fluoro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 56591491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).