(2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one

C29H19Cl2NO3 — CID 139065839

IUPAC(2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one
SMILESO=C1c2ccccc2O[C@@H](c2ccccc2)[C@]12ON=C(c1ccc(Cl)cc1)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C29H19Cl2NO3/c30-21-14-10-18(11-15-21)25-26(19-12-16-22(31)17-13-19)32-35-29(25)27(33)23-8-4-5-9-24(23)34-28(29)20-6-2-1-3-7-20/h1-17,25,28H/t25-,28+,29-/m1/s1
InChIKeyYNQCFXICEHCRNA-QUFBTCJSSA-N
MW500.38 g/mol
LogP7.27
Rot. Bonds3

About (2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one

(2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one (PubChem CID 139065839) has the molecular formula C29H19Cl2NO3 and a molecular weight of 500.38 g/mol. Its IUPAC name is (2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one.

Molecular Properties

Compound Name(2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one
PubChem CID139065839
Molecular FormulaC29H19Cl2NO3
Molecular Weight500.38 g/mol
Exact Mass499.07
IUPAC Name(2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one
SMILESO=C1c2ccccc2O[C@@H](c2ccccc2)[C@]12ON=C(c1ccc(Cl)cc1)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C29H19Cl2NO3/c30-21-14-10-18(11-15-21)25-26(19-12-16-22(31)17-13-19)32-35-29(25)27(33)23-8-4-5-9-24(23)34-28(29)20-6-2-1-3-7-20/h1-17,25,28H/t25-,28+,29-/m1/s1
InChIKeyYNQCFXICEHCRNA-QUFBTCJSSA-N
XLogP7.27
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one
CID 101271227
(2S,3R)-2,3'-diphenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 177403200
3'-(4-fluorophenyl)-2-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 3856663
(2R,3S,3'R)-3'-(4-fluorophenyl)-2-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 6554165
(2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
CID 98388068
(2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one
CID 139056858
(2R,3S,3'R)-3'-(2-methoxyphenyl)-2-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 6554166
2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
CID 70575097
(2R,3R)-2-(4-chlorophenyl)-3-phenyl-2,3-dihydrochromen-4-one
CID 25171057
(4R,5S)-3,4-bis(4-chlorophenyl)-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one
CID 45483402
(4R,5S)-3-(4-chlorophenyl)-4-phenyl-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one
CID 102273609
ethyl (2R,3R)-3-fluoro-4-oxo-2-(4-phenylphenyl)-2H-chromene-3-carboxylate
CID 25213191

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one?
The IUPAC name of (2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one (CID 139065839) is (2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one.
What is the SMILES notation for (2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one?
The canonical SMILES for (2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one is O=C1c2ccccc2O[C@@H](c2ccccc2)[C@]12ON=C(c1ccc(Cl)cc1)[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of (2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one?
The InChIKey is YNQCFXICEHCRNA-QUFBTCJSSA-N. The full InChI is InChI=1S/C29H19Cl2NO3/c30-21-14-10-18(11-15-21)25-26(19-12-16-22(31)17-13-19)32-35-29(25)27(33)23-8-4-5-9-24(23)34-28(29)20-6-2-1-3-7-20/h1-17,25,28H/t25-,28+,29-/m1/s1.
What are the key properties of (2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one?
(2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one has a molecular weight of 500.38 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one is sourced from PubChem (CID 139065839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).