5-chloro-2-[hydroxy-[(2R,3S)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-3-one

C17H13ClO4 — CID 135958935

IUPAC5-chloro-2-[hydroxy-[(2R,3S)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-3-one
SMILESO=C1c2cc(Cl)ccc2OC1C(O)[C@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C17H13ClO4/c18-10-6-7-12-11(8-10)13(19)16(21-12)14(20)17-15(22-17)9-4-2-1-3-5-9/h1-8,14-17,20H/t14?,15-,16?,17+/m0/s1
InChIKeyDMXWKPQPZAWADM-ODZFXCKXSA-N
MW316.74 g/mol
LogP2.78
Rot. Bonds3

About 5-chloro-2-[hydroxy-[(2R,3S)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-3-one

5-chloro-2-[hydroxy-[(2R,3S)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-3-one (PubChem CID 135958935) has the molecular formula C17H13ClO4 and a molecular weight of 316.74 g/mol. Its IUPAC name is 5-chloro-2-[hydroxy-[(2R,3S)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name5-chloro-2-[hydroxy-[(2R,3S)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-3-one
PubChem CID135958935
Molecular FormulaC17H13ClO4
Molecular Weight316.74 g/mol
Exact Mass316.05
IUPAC Name5-chloro-2-[hydroxy-[(2R,3S)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-3-one
SMILESO=C1c2cc(Cl)ccc2OC1C(O)[C@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C17H13ClO4/c18-10-6-7-12-11(8-10)13(19)16(21-12)14(20)17-15(22-17)9-4-2-1-3-5-9/h1-8,14-17,20H/t14?,15-,16?,17+/m0/s1
InChIKeyDMXWKPQPZAWADM-ODZFXCKXSA-N
XLogP2.78
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-phenyl-2-propan-2-yl-2,3-dihydrochromen-4-one
CID 23465685
(2R,3S)-6-chloro-3-[(1S)-2-(5-chloro-2-hydroxyphenyl)-2-oxo-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one
CID 101095246
3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one
CID 177490374
[(2S,3R)-3-phenyloxiran-2-yl]methanediol
CID 15197389
7-chloro-5-oxo-2-phenyl-2,3-dihydro-1,4-benzoxazepine-4-carbaldehyde
CID 10542354
(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 42220830
6-chloro-2-(3,5-dichlorophenyl)-2,3-dihydrochromen-4-one
CID 114672721
(2R,3R)-2-(4-chlorophenyl)-3-phenyl-2,3-dihydrochromen-4-one
CID 25171057
(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethanol
CID 10989251
5-chloro-2-propyl-1-benzofuran-3-one
CID 83049384
(1R)-1-[(2S,3S)-3-(3-chlorophenyl)oxiran-2-yl]ethanol
CID 132937968
2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 82142631

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[hydroxy-[(2R,3S)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-3-one?
The IUPAC name of 5-chloro-2-[hydroxy-[(2R,3S)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-3-one (CID 135958935) is 5-chloro-2-[hydroxy-[(2R,3S)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-3-one.
What is the SMILES notation for 5-chloro-2-[hydroxy-[(2R,3S)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-3-one?
The canonical SMILES for 5-chloro-2-[hydroxy-[(2R,3S)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-3-one is O=C1c2cc(Cl)ccc2OC1C(O)[C@H]1O[C@H]1c1ccccc1.
What is the InChIKey of 5-chloro-2-[hydroxy-[(2R,3S)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-3-one?
The InChIKey is DMXWKPQPZAWADM-ODZFXCKXSA-N. The full InChI is InChI=1S/C17H13ClO4/c18-10-6-7-12-11(8-10)13(19)16(21-12)14(20)17-15(22-17)9-4-2-1-3-5-9/h1-8,14-17,20H/t14?,15-,16?,17+/m0/s1.
What are the key properties of 5-chloro-2-[hydroxy-[(2R,3S)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-3-one?
5-chloro-2-[hydroxy-[(2R,3S)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-3-one has a molecular weight of 316.74 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[hydroxy-[(2R,3S)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-3-one is sourced from PubChem (CID 135958935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).