(4R,5S)-5-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one

C17H13FO2 — CID 11357655

IUPAC(4R,5S)-5-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one
SMILESC=C1C(=O)O[C@H](c2ccc(F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C17H13FO2/c1-11-15(12-5-3-2-4-6-12)16(20-17(11)19)13-7-9-14(18)10-8-13/h2-10,15-16H,1H2/t15-,16+/m0/s1
InChIKeyBYMKBWBLVUKELB-JKSUJKDBSA-N
MW268.29 g/mol
LogP3.76
Rot. Bonds2

About (4R,5S)-5-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one

(4R,5S)-5-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one (PubChem CID 11357655) has the molecular formula C17H13FO2 and a molecular weight of 268.29 g/mol. Its IUPAC name is (4R,5S)-5-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one
PubChem CID11357655
Molecular FormulaC17H13FO2
Molecular Weight268.29 g/mol
Exact Mass268.09
IUPAC Name(4R,5S)-5-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one
SMILESC=C1C(=O)O[C@H](c2ccc(F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C17H13FO2/c1-11-15(12-5-3-2-4-6-12)16(20-17(11)19)13-7-9-14(18)10-8-13/h2-10,15-16H,1H2/t15-,16+/m0/s1
InChIKeyBYMKBWBLVUKELB-JKSUJKDBSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-5-(3,4-difluorophenyl)-3-methylidene-4-phenyloxolan-2-one
CID 122369438
(4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one
CID 162213218
(4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one
CID 160584769
(4S,5S)-3-methylidene-4-phenyl-5-quinolin-4-yloxolan-2-one
CID 158195775
4-benzoyl-5-(4-fluorophenyl)oxolane-2,3-dione
CID 4743268
1,4-diphenyl-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 13310359
(4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one
CID 45483933
(4R,5S)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one
CID 45483932
4-butyl-3-methylidene-5-phenyloxolan-2-one
CID 15646352
(4S)-4-amino-5-(4-fluorophenyl)oxolan-2-one
CID 70259290
(4R,5R)-4-(4-methylphenyl)-5-phenyl-1,3-dioxolan-2-one
CID 177461861
(2R,3R)-2-(4-fluorophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034913

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one?
The IUPAC name of (4R,5S)-5-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one (CID 11357655) is (4R,5S)-5-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one.
What is the SMILES notation for (4R,5S)-5-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one?
The canonical SMILES for (4R,5S)-5-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one is C=C1C(=O)O[C@H](c2ccc(F)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-5-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one?
The InChIKey is BYMKBWBLVUKELB-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H13FO2/c1-11-15(12-5-3-2-4-6-12)16(20-17(11)19)13-7-9-14(18)10-8-13/h2-10,15-16H,1H2/t15-,16+/m0/s1.
What are the key properties of (4R,5S)-5-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one?
(4R,5S)-5-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one has a molecular weight of 268.29 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one is sourced from PubChem (CID 11357655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).