(4-benzoyloxy-5-chloro-2-pyridinyl) 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)benzoate

C24H13ClFN3O7 — CID 22150316

IUPAC(4-benzoyloxy-5-chloro-2-pyridinyl) 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)benzoate
SMILESO=C(Oc1cc(OC(=O)c2ccccc2)c(Cl)cn1)c1cccc(C(=O)n2cc(F)c(=O)[nH]c2=O)c1
InChIInChI=1S/C24H13ClFN3O7/c25-16-11-27-19(10-18(16)35-22(32)13-5-2-1-3-6-13)36-23(33)15-8-4-7-14(9-15)21(31)29-12-17(26)20(30)28-24(29)34/h1-12H,(H,28,30,34)
InChIKeyHGHJASLTGZMNIN-UHFFFAOYSA-N
MW509.83 g/mol
LogP2.85
Rot. Bonds5

About (4-benzoyloxy-5-chloro-2-pyridinyl) 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)benzoate

(4-benzoyloxy-5-chloro-2-pyridinyl) 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)benzoate (PubChem CID 22150316) has the molecular formula C24H13ClFN3O7 and a molecular weight of 509.83 g/mol. Its IUPAC name is (4-benzoyloxy-5-chloro-2-pyridinyl) 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)benzoate.

Molecular Properties

Compound Name(4-benzoyloxy-5-chloro-2-pyridinyl) 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)benzoate
PubChem CID22150316
Molecular FormulaC24H13ClFN3O7
Molecular Weight509.83 g/mol
Exact Mass509.04
IUPAC Name(4-benzoyloxy-5-chloro-2-pyridinyl) 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)benzoate
SMILESO=C(Oc1cc(OC(=O)c2ccccc2)c(Cl)cn1)c1cccc(C(=O)n2cc(F)c(=O)[nH]c2=O)c1
InChIInChI=1S/C24H13ClFN3O7/c25-16-11-27-19(10-18(16)35-22(32)13-5-2-1-3-6-13)36-23(33)15-8-4-7-14(9-15)21(31)29-12-17(26)20(30)28-24(29)34/h1-12H,(H,28,30,34)
InChIKeyHGHJASLTGZMNIN-UHFFFAOYSA-N
XLogP2.85
TPSA137.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.83
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxy-5-chloro-2-pyridinyl) 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)benzoate?
The IUPAC name of (4-benzoyloxy-5-chloro-2-pyridinyl) 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)benzoate (CID 22150316) is (4-benzoyloxy-5-chloro-2-pyridinyl) 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)benzoate.
What is the SMILES notation for (4-benzoyloxy-5-chloro-2-pyridinyl) 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)benzoate?
The canonical SMILES for (4-benzoyloxy-5-chloro-2-pyridinyl) 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)benzoate is O=C(Oc1cc(OC(=O)c2ccccc2)c(Cl)cn1)c1cccc(C(=O)n2cc(F)c(=O)[nH]c2=O)c1.
What is the InChIKey of (4-benzoyloxy-5-chloro-2-pyridinyl) 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)benzoate?
The InChIKey is HGHJASLTGZMNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClFN3O7/c25-16-11-27-19(10-18(16)35-22(32)13-5-2-1-3-6-13)36-23(33)15-8-4-7-14(9-15)21(31)29-12-17(26)20(30)28-24(29)34/h1-12H,(H,28,30,34).
What are the key properties of (4-benzoyloxy-5-chloro-2-pyridinyl) 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)benzoate?
(4-benzoyloxy-5-chloro-2-pyridinyl) 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)benzoate has a molecular weight of 509.83 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxy-5-chloro-2-pyridinyl) 3-(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)benzoate is sourced from PubChem (CID 22150316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).