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

C23H17ClN2O2 — CID 98388068

IUPAC(2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
SMILESO=C1c2ccccc2O[C@@H](c2ccccc2)[C@@]12N=NC[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O2/c24-17-12-10-15(11-13-17)19-14-25-26-23(19)21(27)18-8-4-5-9-20(18)28-22(23)16-6-2-1-3-7-16/h1-13,19,22H,14H2/t19-,22+,23+/m1/s1
InChIKeyOAQHVOFDSXZHLQ-OIBXWCBGSA-N
MW388.85 g/mol
LogP5.64
Rot. Bonds2

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

(2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one (PubChem CID 98388068) has the molecular formula C23H17ClN2O2 and a molecular weight of 388.85 g/mol. Its IUPAC name is (2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one.

Molecular Properties

Compound Name(2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
PubChem CID98388068
Molecular FormulaC23H17ClN2O2
Molecular Weight388.85 g/mol
Exact Mass388.10
IUPAC Name(2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
SMILESO=C1c2ccccc2O[C@@H](c2ccccc2)[C@@]12N=NC[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O2/c24-17-12-10-15(11-13-17)19-14-25-26-23(19)21(27)18-8-4-5-9-20(18)28-22(23)16-6-2-1-3-7-16/h1-13,19,22H,14H2/t19-,22+,23+/m1/s1
InChIKeyOAQHVOFDSXZHLQ-OIBXWCBGSA-N
XLogP5.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.85
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,4'R)-4'-(1,3-benzodioxol-5-yl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
CID 7200923
(2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one
CID 139065839
(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
2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
CID 70575097
4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one
CID 101271227
(2R,3R)-2-(4-chlorophenyl)-3-phenyl-2,3-dihydrochromen-4-one
CID 25171057
methyl (2S,2'S,3S,3'S,5'S)-1'-benzyl-3'-(4-chlorophenyl)-5'-(4-methoxyphenyl)-4-oxo-2-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
CID 101210558
(2R,3S,3'R)-3'-(2-methoxyphenyl)-2-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 6554166
(2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 6933126
(3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
CID 7200676

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one?
The IUPAC name of (2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one (CID 98388068) is (2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one.
What is the SMILES notation for (2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one?
The canonical SMILES for (2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one is O=C1c2ccccc2O[C@@H](c2ccccc2)[C@@]12N=NC[C@@H]2c1ccc(Cl)cc1.
What is the InChIKey of (2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one?
The InChIKey is OAQHVOFDSXZHLQ-OIBXWCBGSA-N. The full InChI is InChI=1S/C23H17ClN2O2/c24-17-12-10-15(11-13-17)19-14-25-26-23(19)21(27)18-8-4-5-9-20(18)28-22(23)16-6-2-1-3-7-16/h1-13,19,22H,14H2/t19-,22+,23+/m1/s1.
What are the key properties of (2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one?
(2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one has a molecular weight of 388.85 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one is sourced from PubChem (CID 98388068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).