3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one

C18H11FO4 — CID 11449734

IUPAC3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)[C@H]1O[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H11FO4/c19-12-7-5-10(6-8-12)16-17(23-16)15(20)13-9-11-3-1-2-4-14(11)22-18(13)21/h1-9,16-17H/t16-,17-/m1/s1
InChIKeyFJWBYAQILVTWGB-IAGOWNOFSA-N
MW310.28 g/mol
LogP3.25
Rot. Bonds3

About 3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one

3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one (PubChem CID 11449734) has the molecular formula C18H11FO4 and a molecular weight of 310.28 g/mol. Its IUPAC name is 3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one
PubChem CID11449734
Molecular FormulaC18H11FO4
Molecular Weight310.28 g/mol
Exact Mass310.06
IUPAC Name3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)[C@H]1O[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H11FO4/c19-12-7-5-10(6-8-12)16-17(23-16)15(20)13-9-11-3-1-2-4-14(11)22-18(13)21/h1-9,16-17H/t16-,17-/m1/s1
InChIKeyFJWBYAQILVTWGB-IAGOWNOFSA-N
XLogP3.25
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one
CID 11231641
3-[(2S,3R)-3-(4-chlorophenyl)oxirane-2-carbonyl]chromen-2-one
CID 11198188
N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide
CID 51198607
(2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone
CID 71492534
3-[3-(4-fluorophenyl)morpholine-4-carbonyl]chromen-2-one
CID 110663809
2-oxochromene-3-carboxylic acid
CID 161011590
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 3221339
N-[2-(4-fluorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 1244317
3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one
CID 177375369
N-(2,6-difluorophenyl)-2-oxochromene-3-carboxamide
CID 42618006
3-(4-fluorophenyl)oxirane-2-carboxamide
CID 53427164
N-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 6557653

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one?
The IUPAC name of 3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one (CID 11449734) is 3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one?
The canonical SMILES for 3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)[C@H]1O[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one?
The InChIKey is FJWBYAQILVTWGB-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H11FO4/c19-12-7-5-10(6-8-12)16-17(23-16)15(20)13-9-11-3-1-2-4-14(11)22-18(13)21/h1-9,16-17H/t16-,17-/m1/s1.
What are the key properties of 3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one?
3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one has a molecular weight of 310.28 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one is sourced from PubChem (CID 11449734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).