3-[(3R)-2-phenyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one

C26H20N2O2 — CID 44593219

IUPAC3-[(3R)-2-phenyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=NN(c2ccccc2)[C@@H](/C=C/c2ccccc2)C1
InChIInChI=1S/C26H20N2O2/c29-26-23(17-20-11-7-8-14-25(20)30-26)24-18-22(16-15-19-9-3-1-4-10-19)28(27-24)21-12-5-2-6-13-21/h1-17,22H,18H2/b16-15+/t22-/m0/s1
InChIKeyWJGSBHSARSJKIZ-BQXQKYNTSA-N
MW392.46 g/mol
LogP5.49
Rot. Bonds4

About 3-[(3R)-2-phenyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one

3-[(3R)-2-phenyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one (PubChem CID 44593219) has the molecular formula C26H20N2O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[(3R)-2-phenyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one.

Molecular Properties

Compound Name3-[(3R)-2-phenyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one
PubChem CID44593219
Molecular FormulaC26H20N2O2
Molecular Weight392.46 g/mol
Exact Mass392.15
IUPAC Name3-[(3R)-2-phenyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=NN(c2ccccc2)[C@@H](/C=C/c2ccccc2)C1
InChIInChI=1S/C26H20N2O2/c29-26-23(17-20-11-7-8-14-25(20)30-26)24-18-22(16-15-19-9-3-1-4-10-19)28(27-24)21-12-5-2-6-13-21/h1-17,22H,18H2/b16-15+/t22-/m0/s1
InChIKeyWJGSBHSARSJKIZ-BQXQKYNTSA-N
XLogP5.49
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2-phenyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one?
The IUPAC name of 3-[(3R)-2-phenyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one (CID 44593219) is 3-[(3R)-2-phenyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one.
What is the SMILES notation for 3-[(3R)-2-phenyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one?
The canonical SMILES for 3-[(3R)-2-phenyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one is O=c1oc2ccccc2cc1C1=NN(c2ccccc2)[C@@H](/C=C/c2ccccc2)C1.
What is the InChIKey of 3-[(3R)-2-phenyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one?
The InChIKey is WJGSBHSARSJKIZ-BQXQKYNTSA-N. The full InChI is InChI=1S/C26H20N2O2/c29-26-23(17-20-11-7-8-14-25(20)30-26)24-18-22(16-15-19-9-3-1-4-10-19)28(27-24)21-12-5-2-6-13-21/h1-17,22H,18H2/b16-15+/t22-/m0/s1.
What are the key properties of 3-[(3R)-2-phenyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one?
3-[(3R)-2-phenyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one has a molecular weight of 392.46 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2-phenyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one is sourced from PubChem (CID 44593219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).