(2R,3S)-3-chloro-7-fluoro-2'-phenylspiro[3H-1-benzofuran-2,5'-4H-1,3-oxazole]

C16H11ClFNO2 — CID 132518610

IUPAC(2R,3S)-3-chloro-7-fluoro-2'-phenylspiro[3H-1-benzofuran-2,5'-4H-1,3-oxazole]
SMILESFc1cccc2c1O[C@@]1(CN=C(c3ccccc3)O1)[C@H]2Cl
InChIInChI=1S/C16H11ClFNO2/c17-14-11-7-4-8-12(18)13(11)20-16(14)9-19-15(21-16)10-5-2-1-3-6-10/h1-8,14H,9H2/t14-,16+/m0/s1
InChIKeyYWUXSNCPQJZQBV-GOEBONIOSA-N
MW303.72 g/mol
LogP3.67
Rot. Bonds1

About (2R,3S)-3-chloro-7-fluoro-2'-phenylspiro[3H-1-benzofuran-2,5'-4H-1,3-oxazole]

(2R,3S)-3-chloro-7-fluoro-2'-phenylspiro[3H-1-benzofuran-2,5'-4H-1,3-oxazole] (PubChem CID 132518610) has the molecular formula C16H11ClFNO2 and a molecular weight of 303.72 g/mol. Its IUPAC name is (2R,3S)-3-chloro-7-fluoro-2'-phenylspiro[3H-1-benzofuran-2,5'-4H-1,3-oxazole].

Molecular Properties

Compound Name(2R,3S)-3-chloro-7-fluoro-2'-phenylspiro[3H-1-benzofuran-2,5'-4H-1,3-oxazole]
PubChem CID132518610
Molecular FormulaC16H11ClFNO2
Molecular Weight303.72 g/mol
Exact Mass303.05
IUPAC Name(2R,3S)-3-chloro-7-fluoro-2'-phenylspiro[3H-1-benzofuran-2,5'-4H-1,3-oxazole]
SMILESFc1cccc2c1O[C@@]1(CN=C(c3ccccc3)O1)[C@H]2Cl
InChIInChI=1S/C16H11ClFNO2/c17-14-11-7-4-8-12(18)13(11)20-16(14)9-19-15(21-16)10-5-2-1-3-6-10/h1-8,14H,9H2/t14-,16+/m0/s1
InChIKeyYWUXSNCPQJZQBV-GOEBONIOSA-N
XLogP3.67
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3S)-3-chloro-7-fluoro-2'-phenylspiro[3H-1-benzofuran-2,5'-4H-1,3-oxazole] with MolForge

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Related Compounds

2-phenyl-1-oxa-3-azaspiro[4.5]dec-2-ene
CID 576029
(4aS,10bR)-4a-fluoro-5,5-dimethyl-2-phenyl-4,10b-dihydrochromeno[3,4-e][1,3]oxazine
CID 154715171
2,5-diphenyl-5-(2,2,2-trifluoroethyl)-4H-1,3-oxazole
CID 132602176
1-chloro-4-fluoro-2,2-dimethyl-1,3-dihydroindene
CID 55264295
(5R)-5-(bromomethyl)-5-(3-chlorophenyl)-2-phenyl-4H-1,3-oxazole
CID 135035335
8-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-ol
CID 68595983
2,6,6-triphenyl-4,5-dihydro-1,3-oxazine
CID 601932
1-chloro-6-fluoro-1,2,4a,9b-tetrahydrodibenzofuran
CID 167223164
2-(2,6-difluorophenyl)-4-(4-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 15007837
(2R,4S)-8-fluoro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 68594553
(4R)-8-fluoro-2,2-dipropyl-3,4-dihydrochromen-4-amine
CID 68595565
8-fluoro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromene-4-carbaldehyde
CID 174634370

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-chloro-7-fluoro-2'-phenylspiro[3H-1-benzofuran-2,5'-4H-1,3-oxazole]?
The IUPAC name of (2R,3S)-3-chloro-7-fluoro-2'-phenylspiro[3H-1-benzofuran-2,5'-4H-1,3-oxazole] (CID 132518610) is (2R,3S)-3-chloro-7-fluoro-2'-phenylspiro[3H-1-benzofuran-2,5'-4H-1,3-oxazole].
What is the SMILES notation for (2R,3S)-3-chloro-7-fluoro-2'-phenylspiro[3H-1-benzofuran-2,5'-4H-1,3-oxazole]?
The canonical SMILES for (2R,3S)-3-chloro-7-fluoro-2'-phenylspiro[3H-1-benzofuran-2,5'-4H-1,3-oxazole] is Fc1cccc2c1O[C@@]1(CN=C(c3ccccc3)O1)[C@H]2Cl.
What is the InChIKey of (2R,3S)-3-chloro-7-fluoro-2'-phenylspiro[3H-1-benzofuran-2,5'-4H-1,3-oxazole]?
The InChIKey is YWUXSNCPQJZQBV-GOEBONIOSA-N. The full InChI is InChI=1S/C16H11ClFNO2/c17-14-11-7-4-8-12(18)13(11)20-16(14)9-19-15(21-16)10-5-2-1-3-6-10/h1-8,14H,9H2/t14-,16+/m0/s1.
What are the key properties of (2R,3S)-3-chloro-7-fluoro-2'-phenylspiro[3H-1-benzofuran-2,5'-4H-1,3-oxazole]?
(2R,3S)-3-chloro-7-fluoro-2'-phenylspiro[3H-1-benzofuran-2,5'-4H-1,3-oxazole] has a molecular weight of 303.72 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-chloro-7-fluoro-2'-phenylspiro[3H-1-benzofuran-2,5'-4H-1,3-oxazole] is sourced from PubChem (CID 132518610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).