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

C17H12F2O2 — CID 122369438

IUPAC(4R,5S)-5-(3,4-difluorophenyl)-3-methylidene-4-phenyloxolan-2-one
SMILESC=C1C(=O)O[C@H](c2ccc(F)c(F)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C17H12F2O2/c1-10-15(11-5-3-2-4-6-11)16(21-17(10)20)12-7-8-13(18)14(19)9-12/h2-9,15-16H,1H2/t15-,16+/m0/s1
InChIKeyBNTPSTKZCDNPLS-JKSUJKDBSA-N
MW286.28 g/mol
LogP3.90
Rot. Bonds2

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

(4R,5S)-5-(3,4-difluorophenyl)-3-methylidene-4-phenyloxolan-2-one (PubChem CID 122369438) has the molecular formula C17H12F2O2 and a molecular weight of 286.28 g/mol. Its IUPAC name is (4R,5S)-5-(3,4-difluorophenyl)-3-methylidene-4-phenyloxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-(3,4-difluorophenyl)-3-methylidene-4-phenyloxolan-2-one
PubChem CID122369438
Molecular FormulaC17H12F2O2
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name(4R,5S)-5-(3,4-difluorophenyl)-3-methylidene-4-phenyloxolan-2-one
SMILESC=C1C(=O)O[C@H](c2ccc(F)c(F)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C17H12F2O2/c1-10-15(11-5-3-2-4-6-11)16(21-17(10)20)12-7-8-13(18)14(19)9-12/h2-9,15-16H,1H2/t15-,16+/m0/s1
InChIKeyBNTPSTKZCDNPLS-JKSUJKDBSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.90
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-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one
CID 11357655
(4R,5S)-3-methylidene-4-naphthalen-1-yl-5-phenyloxolan-2-one
CID 162213218
(4S,5S)-3-methylidene-4-phenyl-5-quinolin-4-yloxolan-2-one
CID 158195775
(4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one
CID 160584769
(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
6,7-difluoro-3-phenyl-3,4-dihydroisochromen-1-one
CID 114517364
1,2-difluoro-4-(2-methylidenecyclopropyl)benzene
CID 123284155
(2R,3R)-2-(4-chlorophenyl)-3-phenyl-2,3-dihydrochromen-4-one
CID 25171057
(5R)-5-(3,4-difluorophenyl)-1,3-oxazolidin-2-one
CID 95999831
4-(3,4-difluorophenyl)-4H-phthalazin-1-one
CID 52984179
2-(3,4-difluorophenyl)oxolan-3-amine
CID 71683254

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(3,4-difluorophenyl)-3-methylidene-4-phenyloxolan-2-one?
The IUPAC name of (4R,5S)-5-(3,4-difluorophenyl)-3-methylidene-4-phenyloxolan-2-one (CID 122369438) is (4R,5S)-5-(3,4-difluorophenyl)-3-methylidene-4-phenyloxolan-2-one.
What is the SMILES notation for (4R,5S)-5-(3,4-difluorophenyl)-3-methylidene-4-phenyloxolan-2-one?
The canonical SMILES for (4R,5S)-5-(3,4-difluorophenyl)-3-methylidene-4-phenyloxolan-2-one is C=C1C(=O)O[C@H](c2ccc(F)c(F)c2)[C@@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-5-(3,4-difluorophenyl)-3-methylidene-4-phenyloxolan-2-one?
The InChIKey is BNTPSTKZCDNPLS-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H12F2O2/c1-10-15(11-5-3-2-4-6-11)16(21-17(10)20)12-7-8-13(18)14(19)9-12/h2-9,15-16H,1H2/t15-,16+/m0/s1.
What are the key properties of (4R,5S)-5-(3,4-difluorophenyl)-3-methylidene-4-phenyloxolan-2-one?
(4R,5S)-5-(3,4-difluorophenyl)-3-methylidene-4-phenyloxolan-2-one has a molecular weight of 286.28 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(3,4-difluorophenyl)-3-methylidene-4-phenyloxolan-2-one is sourced from PubChem (CID 122369438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).