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

C18H16N2O3 — CID 7200676

IUPAC(3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
SMILESCOc1ccc([C@H]2CN=N[C@@]23COc2ccccc2C3=O)cc1
InChIInChI=1S/C18H16N2O3/c1-22-13-8-6-12(7-9-13)15-10-19-20-18(15)11-23-16-5-3-2-4-14(16)17(18)21/h2-9,15H,10-11H2,1H3/t15-,18+/m1/s1
InChIKeyVFYGHNIFCKMNFY-QAPCUYQASA-N
MW308.34 g/mol
LogP3.26
Rot. Bonds2

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

(3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one (PubChem CID 7200676) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one.

Molecular Properties

Compound Name(3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
PubChem CID7200676
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
SMILESCOc1ccc([C@H]2CN=N[C@@]23COc2ccccc2C3=O)cc1
InChIInChI=1S/C18H16N2O3/c1-22-13-8-6-12(7-9-13)15-10-19-20-18(15)11-23-16-5-3-2-4-14(16)17(18)21/h2-9,15H,10-11H2,1H3/t15-,18+/m1/s1
InChIKeyVFYGHNIFCKMNFY-QAPCUYQASA-N
XLogP3.26
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5S)-4-(3-methoxyphenyl)spiro[3,4-dihydropyrazole-5,2'-3H-indene]-1'-one
CID 7200871
methyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
CID 101094617
(2S,4'S)-4'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-3,4-dihydropyrazole]-1-one
CID 7313502
methyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
CID 139065311
(2'S,3R)-2'-phenylspiro[2H-chromene-3,1'-cyclopropane]-4-one
CID 7084615
(3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 1482114
7-methoxy-3'-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 3044476
3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one
CID 69402758
7-methoxyspiro[2H-chromene-3,1'-cyclopropane]-4-one
CID 82277925
(3R,3'R)-3'-(4-propan-2-ylphenyl)spiro[2H-chromene-3,2'-oxirane]-4-one
CID 1276797
3-methyl-3-sulfanyl-2H-chromen-4-one
CID 174301602
(2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
CID 98388068

Frequently Asked Questions

What is the IUPAC name of (3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one?
The IUPAC name of (3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one (CID 7200676) is (3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one.
What is the SMILES notation for (3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one?
The canonical SMILES for (3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one is COc1ccc([C@H]2CN=N[C@@]23COc2ccccc2C3=O)cc1.
What is the InChIKey of (3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one?
The InChIKey is VFYGHNIFCKMNFY-QAPCUYQASA-N. The full InChI is InChI=1S/C18H16N2O3/c1-22-13-8-6-12(7-9-13)15-10-19-20-18(15)11-23-16-5-3-2-4-14(16)17(18)21/h2-9,15H,10-11H2,1H3/t15-,18+/m1/s1.
What are the key properties of (3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one?
(3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one has a molecular weight of 308.34 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one is sourced from PubChem (CID 7200676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).