(3aR,6aR)-3-(5-chloro-2-oxochromen-4-yl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C26H16ClN3O4 — CID 10895985

IUPAC(3aR,6aR)-3-(5-chloro-2-oxochromen-4-yl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1[C@H]2C(c3cc(=O)oc4cccc(Cl)c34)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C26H16ClN3O4/c27-18-12-7-13-19-21(18)17(14-20(31)34-19)23-22-24(30(28-23)16-10-5-2-6-11-16)26(33)29(25(22)32)15-8-3-1-4-9-15/h1-14,22,24H/t22-,24+/m0/s1
InChIKeyKSIGMLQZZUPIIS-LADGPHEKSA-N
MW469.88 g/mol
LogP4.23
Rot. Bonds3

About (3aR,6aR)-3-(5-chloro-2-oxochromen-4-yl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

(3aR,6aR)-3-(5-chloro-2-oxochromen-4-yl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 10895985) has the molecular formula C26H16ClN3O4 and a molecular weight of 469.88 g/mol. Its IUPAC name is (3aR,6aR)-3-(5-chloro-2-oxochromen-4-yl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-3-(5-chloro-2-oxochromen-4-yl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID10895985
Molecular FormulaC26H16ClN3O4
Molecular Weight469.88 g/mol
Exact Mass469.08
IUPAC Name(3aR,6aR)-3-(5-chloro-2-oxochromen-4-yl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1[C@H]2C(c3cc(=O)oc4cccc(Cl)c34)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C26H16ClN3O4/c27-18-12-7-13-19-21(18)17(14-20(31)34-19)23-22-24(30(28-23)16-10-5-2-6-11-16)26(33)29(25(22)32)15-8-3-1-4-9-15/h1-14,22,24H/t22-,24+/m0/s1
InChIKeyKSIGMLQZZUPIIS-LADGPHEKSA-N
XLogP4.23
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.88
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-(5-chloro-2-oxochromen-4-yl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aR,6aR)-3-(5-chloro-2-oxochromen-4-yl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 10895985) is (3aR,6aR)-3-(5-chloro-2-oxochromen-4-yl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-3-(5-chloro-2-oxochromen-4-yl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-3-(5-chloro-2-oxochromen-4-yl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is O=C1[C@H]2C(c3cc(=O)oc4cccc(Cl)c34)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (3aR,6aR)-3-(5-chloro-2-oxochromen-4-yl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is KSIGMLQZZUPIIS-LADGPHEKSA-N. The full InChI is InChI=1S/C26H16ClN3O4/c27-18-12-7-13-19-21(18)17(14-20(31)34-19)23-22-24(30(28-23)16-10-5-2-6-11-16)26(33)29(25(22)32)15-8-3-1-4-9-15/h1-14,22,24H/t22-,24+/m0/s1.
What are the key properties of (3aR,6aR)-3-(5-chloro-2-oxochromen-4-yl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3aR,6aR)-3-(5-chloro-2-oxochromen-4-yl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 469.88 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-(5-chloro-2-oxochromen-4-yl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 10895985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).