3-hydroxy-2-[(3R,4R)-3-(2-methoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]inden-1-one

C26H20N2O3 — CID 163160063

IUPAC3-hydroxy-2-[(3R,4R)-3-(2-methoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]inden-1-one
SMILESCOc1ccccc1[C@@H]1N=NC(C2=C(O)c3ccccc3C2=O)=C[C@@H]1c1ccccc1
InChIInChI=1S/C26H20N2O3/c1-31-22-14-8-7-13-19(22)24-20(16-9-3-2-4-10-16)15-21(27-28-24)23-25(29)17-11-5-6-12-18(17)26(23)30/h2-15,20,24,29H,1H3/t20-,24+/m1/s1
InChIKeyQQLADQBGQNDNSN-YKSBVNFPSA-N
MW408.46 g/mol
LogP6.04
Rot. Bonds4

About 3-hydroxy-2-[(3R,4R)-3-(2-methoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]inden-1-one

3-hydroxy-2-[(3R,4R)-3-(2-methoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]inden-1-one (PubChem CID 163160063) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-hydroxy-2-[(3R,4R)-3-(2-methoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(3R,4R)-3-(2-methoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]inden-1-one
PubChem CID163160063
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Name3-hydroxy-2-[(3R,4R)-3-(2-methoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]inden-1-one
SMILESCOc1ccccc1[C@@H]1N=NC(C2=C(O)c3ccccc3C2=O)=C[C@@H]1c1ccccc1
InChIInChI=1S/C26H20N2O3/c1-31-22-14-8-7-13-19(22)24-20(16-9-3-2-4-10-16)15-21(27-28-24)23-25(29)17-11-5-6-12-18(17)26(23)30/h2-15,20,24,29H,1H3/t20-,24+/m1/s1
InChIKeyQQLADQBGQNDNSN-YKSBVNFPSA-N
XLogP6.04
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(3R,4R)-3-(2-methoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[(3R,4R)-3-(2-methoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]inden-1-one (CID 163160063) is 3-hydroxy-2-[(3R,4R)-3-(2-methoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[(3R,4R)-3-(2-methoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[(3R,4R)-3-(2-methoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]inden-1-one is COc1ccccc1[C@@H]1N=NC(C2=C(O)c3ccccc3C2=O)=C[C@@H]1c1ccccc1.
What is the InChIKey of 3-hydroxy-2-[(3R,4R)-3-(2-methoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]inden-1-one?
The InChIKey is QQLADQBGQNDNSN-YKSBVNFPSA-N. The full InChI is InChI=1S/C26H20N2O3/c1-31-22-14-8-7-13-19(22)24-20(16-9-3-2-4-10-16)15-21(27-28-24)23-25(29)17-11-5-6-12-18(17)26(23)30/h2-15,20,24,29H,1H3/t20-,24+/m1/s1.
What are the key properties of 3-hydroxy-2-[(3R,4R)-3-(2-methoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]inden-1-one?
3-hydroxy-2-[(3R,4R)-3-(2-methoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]inden-1-one has a molecular weight of 408.46 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(3R,4R)-3-(2-methoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]inden-1-one is sourced from PubChem (CID 163160063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).