[(1S,3R)-3-(2,4-dioxopyrimidin-1-yl)-1,3-dihydro-2-benzofuran-1-yl]methyl benzoate

C20H16N2O5 — CID 10546712

IUPAC[(1S,3R)-3-(2,4-dioxopyrimidin-1-yl)-1,3-dihydro-2-benzofuran-1-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C20H16N2O5/c23-17-10-11-22(20(25)21-17)18-15-9-5-4-8-14(15)16(27-18)12-26-19(24)13-6-2-1-3-7-13/h1-11,16,18H,12H2,(H,21,23,25)/t16-,18-/m1/s1
InChIKeyKKIYVNDTAIHMSY-SJLPKXTDSA-N
MW364.36 g/mol
LogP2.01
Rot. Bonds4

About [(1S,3R)-3-(2,4-dioxopyrimidin-1-yl)-1,3-dihydro-2-benzofuran-1-yl]methyl benzoate

[(1S,3R)-3-(2,4-dioxopyrimidin-1-yl)-1,3-dihydro-2-benzofuran-1-yl]methyl benzoate (PubChem CID 10546712) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is [(1S,3R)-3-(2,4-dioxopyrimidin-1-yl)-1,3-dihydro-2-benzofuran-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,3R)-3-(2,4-dioxopyrimidin-1-yl)-1,3-dihydro-2-benzofuran-1-yl]methyl benzoate
PubChem CID10546712
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name[(1S,3R)-3-(2,4-dioxopyrimidin-1-yl)-1,3-dihydro-2-benzofuran-1-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C20H16N2O5/c23-17-10-11-22(20(25)21-17)18-15-9-5-4-8-14(15)16(27-18)12-26-19(24)13-6-2-1-3-7-13/h1-11,16,18H,12H2,(H,21,23,25)/t16-,18-/m1/s1
InChIKeyKKIYVNDTAIHMSY-SJLPKXTDSA-N
XLogP2.01
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate
CID 58817189
[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 98508069
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methyl benzoate
CID 96884537
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
[(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 99722138
[(2S,3S,4R,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 98607207
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate
CID 67175751
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
CID 131700552
[(2R,3R,4S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 121315128

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(2,4-dioxopyrimidin-1-yl)-1,3-dihydro-2-benzofuran-1-yl]methyl benzoate?
The IUPAC name of [(1S,3R)-3-(2,4-dioxopyrimidin-1-yl)-1,3-dihydro-2-benzofuran-1-yl]methyl benzoate (CID 10546712) is [(1S,3R)-3-(2,4-dioxopyrimidin-1-yl)-1,3-dihydro-2-benzofuran-1-yl]methyl benzoate.
What is the SMILES notation for [(1S,3R)-3-(2,4-dioxopyrimidin-1-yl)-1,3-dihydro-2-benzofuran-1-yl]methyl benzoate?
The canonical SMILES for [(1S,3R)-3-(2,4-dioxopyrimidin-1-yl)-1,3-dihydro-2-benzofuran-1-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)c2ccccc21)c1ccccc1.
What is the InChIKey of [(1S,3R)-3-(2,4-dioxopyrimidin-1-yl)-1,3-dihydro-2-benzofuran-1-yl]methyl benzoate?
The InChIKey is KKIYVNDTAIHMSY-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H16N2O5/c23-17-10-11-22(20(25)21-17)18-15-9-5-4-8-14(15)16(27-18)12-26-19(24)13-6-2-1-3-7-13/h1-11,16,18H,12H2,(H,21,23,25)/t16-,18-/m1/s1.
What are the key properties of [(1S,3R)-3-(2,4-dioxopyrimidin-1-yl)-1,3-dihydro-2-benzofuran-1-yl]methyl benzoate?
[(1S,3R)-3-(2,4-dioxopyrimidin-1-yl)-1,3-dihydro-2-benzofuran-1-yl]methyl benzoate has a molecular weight of 364.36 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(2,4-dioxopyrimidin-1-yl)-1,3-dihydro-2-benzofuran-1-yl]methyl benzoate is sourced from PubChem (CID 10546712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).