2-[(3S,4R)-3-(3,4-dimethoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one

C27H22N2O4 — CID 30225315

IUPAC2-[(3S,4R)-3-(3,4-dimethoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one
SMILESCOc1ccc([C@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@@H]2c2ccccc2)cc1OC
InChIInChI=1S/C27H22N2O4/c1-32-22-13-12-17(14-23(22)33-2)25-20(16-8-4-3-5-9-16)15-21(28-29-25)24-26(30)18-10-6-7-11-19(18)27(24)31/h3-15,20,25,30H,1-2H3/t20-,25-/m1/s1
InChIKeyCWCJJWBHQFIGHA-CJFMBICVSA-N
MW438.48 g/mol
LogP6.04
Rot. Bonds5

About 2-[(3S,4R)-3-(3,4-dimethoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one

2-[(3S,4R)-3-(3,4-dimethoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one (PubChem CID 30225315) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[(3S,4R)-3-(3,4-dimethoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[(3S,4R)-3-(3,4-dimethoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one
PubChem CID30225315
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name2-[(3S,4R)-3-(3,4-dimethoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one
SMILESCOc1ccc([C@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@@H]2c2ccccc2)cc1OC
InChIInChI=1S/C27H22N2O4/c1-32-22-13-12-17(14-23(22)33-2)25-20(16-8-4-3-5-9-16)15-21(28-29-25)24-26(30)18-10-6-7-11-19(18)27(24)31/h3-15,20,25,30H,1-2H3/t20-,25-/m1/s1
InChIKeyCWCJJWBHQFIGHA-CJFMBICVSA-N
XLogP6.04
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[(3S,4R)-3-(3,4-dimethoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[(3S,4R)-3-(3,4-dimethoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one (CID 30225315) is 2-[(3S,4R)-3-(3,4-dimethoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[(3S,4R)-3-(3,4-dimethoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[(3S,4R)-3-(3,4-dimethoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one is COc1ccc([C@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@@H]2c2ccccc2)cc1OC.
What is the InChIKey of 2-[(3S,4R)-3-(3,4-dimethoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one?
The InChIKey is CWCJJWBHQFIGHA-CJFMBICVSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-32-22-13-12-17(14-23(22)33-2)25-20(16-8-4-3-5-9-16)15-21(28-29-25)24-26(30)18-10-6-7-11-19(18)27(24)31/h3-15,20,25,30H,1-2H3/t20-,25-/m1/s1.
What are the key properties of 2-[(3S,4R)-3-(3,4-dimethoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one?
2-[(3S,4R)-3-(3,4-dimethoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one has a molecular weight of 438.48 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-(3,4-dimethoxyphenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one is sourced from PubChem (CID 30225315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).