ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-phenoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C40H39N3O6 — CID 146331228

About ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-phenoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-phenoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 146331228) has the molecular formula C40H39N3O6 and a molecular weight of 657.77 g/mol. Its IUPAC name is ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-phenoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-phenoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
• PubChem CID: 146331228
• Molecular Formula: C40H39N3O6
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.28
• IUPAC Name: ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-phenoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
• SMILES: CCOC(=O)C1=C(C(=O)Nc2ccccc2Oc2ccccc2)C2C=CC1(C(Nc1ccccc1)c1ccc(CN3CCOCC3)cc1)O2
• InChI: InChI=1S/C40H39N3O6/c1-2-47-39(45)36-35(38(44)42-32-15-9-10-16-33(32)48-31-13-7-4-8-14-31)34-21-22-40(36,49-34)37(41-30-11-5-3-6-12-30)29-19-17-28(18-20-29)27-43-23-25-46-26-24-43/h3-22,34,37,41H,2,23-27H2,1H3,(H,42,44)
• InChIKey: PIBKGEXDCZAUAV-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-phenoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 146331228) is ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-phenoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

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

The canonical SMILES for ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-phenoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is CCOC(=O)C1=C(C(=O)Nc2ccccc2Oc2ccccc2)C2C=CC1(C(Nc1ccccc1)c1ccc(CN3CCOCC3)cc1)O2.

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

The InChIKey is PIBKGEXDCZAUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O6/c1-2-47-39(45)36-35(38(44)42-32-15-9-10-16-33(32)48-31-13-7-4-8-14-31)34-21-22-40(36,49-34)37(41-30-11-5-3-6-12-30)29-19-17-28(18-20-29)27-43-23-25-46-26-24-43/h3-22,34,37,41H,2,23-27H2,1H3,(H,42,44).

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

ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-phenoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 657.77 g/mol, XLogP of 6.67, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-phenoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 146331228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).