2-[(3S,4S)-3-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one

C25H16Br2N2O3 — CID 163123365

IUPAC2-[(3S,4S)-3-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one
SMILESO=C1C(C2=C[C@@H](c3ccccc3)[C@@H](c3cc(Br)cc(Br)c3O)N=N2)=C(O)c2ccccc21
InChIInChI=1S/C25H16Br2N2O3/c26-14-10-18(23(30)19(27)11-14)22-17(13-6-2-1-3-7-13)12-20(28-29-22)21-24(31)15-8-4-5-9-16(15)25(21)32/h1-12,17,22,30-31H/t17-,22-/m0/s1
InChIKeyCICOLPGKDSXAFR-JTSKRJEESA-N
MW552.22 g/mol
LogP7.26
Rot. Bonds3

About 2-[(3S,4S)-3-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one

2-[(3S,4S)-3-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one (PubChem CID 163123365) has the molecular formula C25H16Br2N2O3 and a molecular weight of 552.22 g/mol. Its IUPAC name is 2-[(3S,4S)-3-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[(3S,4S)-3-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one
PubChem CID163123365
Molecular FormulaC25H16Br2N2O3
Molecular Weight552.22 g/mol
Exact Mass549.95
IUPAC Name2-[(3S,4S)-3-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one
SMILESO=C1C(C2=C[C@@H](c3ccccc3)[C@@H](c3cc(Br)cc(Br)c3O)N=N2)=C(O)c2ccccc21
InChIInChI=1S/C25H16Br2N2O3/c26-14-10-18(23(30)19(27)11-14)22-17(13-6-2-1-3-7-13)12-20(28-29-22)21-24(31)15-8-4-5-9-16(15)25(21)32/h1-12,17,22,30-31H/t17-,22-/m0/s1
InChIKeyCICOLPGKDSXAFR-JTSKRJEESA-N
XLogP7.26
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.22
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[(3S,4S)-3-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one (CID 163123365) is 2-[(3S,4S)-3-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[(3S,4S)-3-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[(3S,4S)-3-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one is O=C1C(C2=C[C@@H](c3ccccc3)[C@@H](c3cc(Br)cc(Br)c3O)N=N2)=C(O)c2ccccc21.
What is the InChIKey of 2-[(3S,4S)-3-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one?
The InChIKey is CICOLPGKDSXAFR-JTSKRJEESA-N. The full InChI is InChI=1S/C25H16Br2N2O3/c26-14-10-18(23(30)19(27)11-14)22-17(13-6-2-1-3-7-13)12-20(28-29-22)21-24(31)15-8-4-5-9-16(15)25(21)32/h1-12,17,22,30-31H/t17-,22-/m0/s1.
What are the key properties of 2-[(3S,4S)-3-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one?
2-[(3S,4S)-3-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one has a molecular weight of 552.22 g/mol, XLogP of 7.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one is sourced from PubChem (CID 163123365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).