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

C25H18Cl2N2O3 — CID 163176567

IUPAC2-[(3S,5S,6S)-6-(3,5-dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one
SMILESO=C1C([C@@H]2C[C@@H](c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3O)N=N2)=C(O)c2ccccc21
InChIInChI=1S/C25H18Cl2N2O3/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/h1-11,17,20,22,30-31H,12H2/t17-,20-,22-/m0/s1
InChIKeyXMHBTDQFTYLBER-XJABCFGWSA-N
MW465.34 g/mol
LogP6.91
Rot. Bonds3

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

2-[(3S,5S,6S)-6-(3,5-dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one (PubChem CID 163176567) has the molecular formula C25H18Cl2N2O3 and a molecular weight of 465.34 g/mol. Its IUPAC name is 2-[(3S,5S,6S)-6-(3,5-dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[(3S,5S,6S)-6-(3,5-dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one
PubChem CID163176567
Molecular FormulaC25H18Cl2N2O3
Molecular Weight465.34 g/mol
Exact Mass464.07
IUPAC Name2-[(3S,5S,6S)-6-(3,5-dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one
SMILESO=C1C([C@@H]2C[C@@H](c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3O)N=N2)=C(O)c2ccccc21
InChIInChI=1S/C25H18Cl2N2O3/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/h1-11,17,20,22,30-31H,12H2/t17-,20-,22-/m0/s1
InChIKeyXMHBTDQFTYLBER-XJABCFGWSA-N
XLogP6.91
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 56.91
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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Related Compounds

2-[6-(3,5-Dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one
CID 163176564
2-[(3S,5R,6S)-6-(3,5-dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one
CID 163176565
2-[(3R,5S,6S)-6-(3,5-dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one
CID 163176566
2-[(3R,5R,6S)-6-(3,5-dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one
CID 163176568

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S,6S)-6-(3,5-dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[(3S,5S,6S)-6-(3,5-dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one (CID 163176567) is 2-[(3S,5S,6S)-6-(3,5-dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[(3S,5S,6S)-6-(3,5-dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[(3S,5S,6S)-6-(3,5-dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one is O=C1C([C@@H]2C[C@@H](c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3O)N=N2)=C(O)c2ccccc21.
What is the InChIKey of 2-[(3S,5S,6S)-6-(3,5-dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one?
The InChIKey is XMHBTDQFTYLBER-XJABCFGWSA-N. The full InChI is InChI=1S/C25H18Cl2N2O3/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/h1-11,17,20,22,30-31H,12H2/t17-,20-,22-/m0/s1.
What are the key properties of 2-[(3S,5S,6S)-6-(3,5-dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one?
2-[(3S,5S,6S)-6-(3,5-dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one has a molecular weight of 465.34 g/mol, XLogP of 6.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S,6S)-6-(3,5-dichloro-2-hydroxyphenyl)-5-phenyl-3,4,5,6-tetrahydropyridazin-3-yl]-3-hydroxyinden-1-one is sourced from PubChem (CID 163176567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).