methyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-[[4-(morpholin-4-ylmethyl)phenyl]-phenoxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C34H33FN2O6 — CID 146331315

About methyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-[[4-(morpholin-4-ylmethyl)phenyl]-phenoxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

methyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-[[4-(morpholin-4-ylmethyl)phenyl]-phenoxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 146331315) has the molecular formula C34H33FN2O6 and a molecular weight of 584.64 g/mol. Its IUPAC name is methyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-[[4-(morpholin-4-ylmethyl)phenyl]-phenoxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-[[4-(morpholin-4-ylmethyl)phenyl]-phenoxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
• PubChem CID: 146331315
• Molecular Formula: C34H33FN2O6
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.23
• IUPAC Name: methyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-[[4-(morpholin-4-ylmethyl)phenyl]-phenoxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
• SMILES: COC(=O)C1=C(C(=O)Nc2ccc(C)c(F)c2)C2C=CC1(C(Oc1ccccc1)c1ccc(CN3CCOCC3)cc1)O2
• InChI: InChI=1S/C34H33FN2O6/c1-22-8-13-25(20-27(22)35)36-32(38)29-28-14-15-34(43-28,30(29)33(39)40-2)31(42-26-6-4-3-5-7-26)24-11-9-23(10-12-24)21-37-16-18-41-19-17-37/h3-15,20,28,31H,16-19,21H2,1-2H3,(H,36,38)
• InChIKey: GPRUZYAFANLHOT-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-[[4-(morpholin-4-ylmethyl)phenyl]-phenoxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

The IUPAC name of methyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-[[4-(morpholin-4-ylmethyl)phenyl]-phenoxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 146331315) is methyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-[[4-(morpholin-4-ylmethyl)phenyl]-phenoxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

What is the SMILES notation for methyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-[[4-(morpholin-4-ylmethyl)phenyl]-phenoxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

The canonical SMILES for methyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-[[4-(morpholin-4-ylmethyl)phenyl]-phenoxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is COC(=O)C1=C(C(=O)Nc2ccc(C)c(F)c2)C2C=CC1(C(Oc1ccccc1)c1ccc(CN3CCOCC3)cc1)O2.

What is the InChIKey of methyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-[[4-(morpholin-4-ylmethyl)phenyl]-phenoxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

The InChIKey is GPRUZYAFANLHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN2O6/c1-22-8-13-25(20-27(22)35)36-32(38)29-28-14-15-34(43-28,30(29)33(39)40-2)31(42-26-6-4-3-5-7-26)24-11-9-23(10-12-24)21-37-16-18-41-19-17-37/h3-15,20,28,31H,16-19,21H2,1-2H3,(H,36,38).

What are the key properties of methyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-[[4-(morpholin-4-ylmethyl)phenyl]-phenoxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

methyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-[[4-(morpholin-4-ylmethyl)phenyl]-phenoxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 584.64 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-[[4-(morpholin-4-ylmethyl)phenyl]-phenoxymethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 146331315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).