(2R,3R,4'R)-4'-(1,3-benzodioxol-5-yl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one

C24H18N2O4 — CID 7200923

IUPAC(2R,3R,4'R)-4'-(1,3-benzodioxol-5-yl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
SMILESO=C1c2ccccc2O[C@H](c2ccccc2)[C@@]12N=NC[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18N2O4/c27-22-17-8-4-5-9-19(17)30-23(15-6-2-1-3-7-15)24(22)18(13-25-26-24)16-10-11-20-21(12-16)29-14-28-20/h1-12,18,23H,13-14H2/t18-,23+,24-/m0/s1
InChIKeyFKISSWMFQMPFMO-GLYQVZKVSA-N
MW398.42 g/mol
LogP4.72
Rot. Bonds2

About (2R,3R,4'R)-4'-(1,3-benzodioxol-5-yl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one

(2R,3R,4'R)-4'-(1,3-benzodioxol-5-yl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one (PubChem CID 7200923) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is (2R,3R,4'R)-4'-(1,3-benzodioxol-5-yl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one.

Molecular Properties

Compound Name(2R,3R,4'R)-4'-(1,3-benzodioxol-5-yl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
PubChem CID7200923
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name(2R,3R,4'R)-4'-(1,3-benzodioxol-5-yl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
SMILESO=C1c2ccccc2O[C@H](c2ccccc2)[C@@]12N=NC[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18N2O4/c27-22-17-8-4-5-9-19(17)30-23(15-6-2-1-3-7-15)24(22)18(13-25-26-24)16-10-11-20-21(12-16)29-14-28-20/h1-12,18,23H,13-14H2/t18-,23+,24-/m0/s1
InChIKeyFKISSWMFQMPFMO-GLYQVZKVSA-N
XLogP4.72
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
CID 98388068
(2S,3R)-2,3'-diphenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 177403200
(2S,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one
CID 6977118
(2R,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one
CID 6977119
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
(2R,3S,3'R)-3'-(4-fluorophenyl)-2-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 6554165
3'-(4-fluorophenyl)-2-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 3856663
(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071371
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 11256278
3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 57131096
methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate
CID 10883558
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4'R)-4'-(1,3-benzodioxol-5-yl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one?
The IUPAC name of (2R,3R,4'R)-4'-(1,3-benzodioxol-5-yl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one (CID 7200923) is (2R,3R,4'R)-4'-(1,3-benzodioxol-5-yl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one.
What is the SMILES notation for (2R,3R,4'R)-4'-(1,3-benzodioxol-5-yl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one?
The canonical SMILES for (2R,3R,4'R)-4'-(1,3-benzodioxol-5-yl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one is O=C1c2ccccc2O[C@H](c2ccccc2)[C@@]12N=NC[C@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of (2R,3R,4'R)-4'-(1,3-benzodioxol-5-yl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one?
The InChIKey is FKISSWMFQMPFMO-GLYQVZKVSA-N. The full InChI is InChI=1S/C24H18N2O4/c27-22-17-8-4-5-9-19(17)30-23(15-6-2-1-3-7-15)24(22)18(13-25-26-24)16-10-11-20-21(12-16)29-14-28-20/h1-12,18,23H,13-14H2/t18-,23+,24-/m0/s1.
What are the key properties of (2R,3R,4'R)-4'-(1,3-benzodioxol-5-yl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one?
(2R,3R,4'R)-4'-(1,3-benzodioxol-5-yl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one has a molecular weight of 398.42 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4'R)-4'-(1,3-benzodioxol-5-yl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one is sourced from PubChem (CID 7200923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).