3-(3-chlorophenoxy)-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide

C31H27ClN4O5 — CID 175864949

About 3-(3-chlorophenoxy)-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide

3-(3-chlorophenoxy)-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide (PubChem CID 175864949) has the molecular formula C31H27ClN4O5 and a molecular weight of 571.03 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chlorophenoxy)-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide
• PubChem CID: 175864949
• Molecular Formula: C31H27ClN4O5
• Molecular Weight: 571.03 g/mol
• Exact Mass: 570.17
• IUPAC Name: 3-(3-chlorophenoxy)-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide
• SMILES: Cc1ccc(C[C@H](CON2C(=O)c3ccccc3C2=O)NC(=O)c2cc(C)nnc2Oc2cccc(Cl)c2)c(C)c1
• InChI: InChI=1S/C31H27ClN4O5/c1-18-11-12-21(19(2)13-18)15-23(17-40-36-30(38)25-9-4-5-10-26(25)31(36)39)33-28(37)27-14-20(3)34-35-29(27)41-24-8-6-7-22(32)16-24/h4-14,16,23H,15,17H2,1-3H3,(H,33,37)/t23-/m1/s1
• InChIKey: UMFJVSAULHEOST-HSZRJFAPSA-N
• XLogP: 5.42
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.03
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide?

The IUPAC name of 3-(3-chlorophenoxy)-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide (CID 175864949) is 3-(3-chlorophenoxy)-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide.

What is the SMILES notation for 3-(3-chlorophenoxy)-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide?

The canonical SMILES for 3-(3-chlorophenoxy)-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide is Cc1ccc(C[C@H](CON2C(=O)c3ccccc3C2=O)NC(=O)c2cc(C)nnc2Oc2cccc(Cl)c2)c(C)c1.

What is the InChIKey of 3-(3-chlorophenoxy)-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide?

The InChIKey is UMFJVSAULHEOST-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H27ClN4O5/c1-18-11-12-21(19(2)13-18)15-23(17-40-36-30(38)25-9-4-5-10-26(25)31(36)39)33-28(37)27-14-20(3)34-35-29(27)41-24-8-6-7-22(32)16-24/h4-14,16,23H,15,17H2,1-3H3,(H,33,37)/t23-/m1/s1.

What are the key properties of 3-(3-chlorophenoxy)-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide?

3-(3-chlorophenoxy)-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide has a molecular weight of 571.03 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenoxy)-N-[(2R)-1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide is sourced from PubChem (CID 175864949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).