2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C30H37N3O7 — CID 54401772

About 2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 54401772) has the molecular formula C30H37N3O7 and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• PubChem CID: 54401772
• Molecular Formula: C30H37N3O7
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.26
• IUPAC Name: 2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• SMILES: COc1c(C)c2c(c(NC(=O)Nc3ccccc3)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
• InChI: InChI=1S/C30H37N3O7/c1-20(10-12-25(34)39-18-15-33-13-16-38-17-14-33)9-11-23-27(32-30(36)31-22-7-5-4-6-8-22)26-24(19-40-29(26)35)21(2)28(23)37-3/h4-9H,10-19H2,1-3H3,(H2,31,32,36)
• InChIKey: VNXKMFDJHDEFJD-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	4.46
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 2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The IUPAC name of 2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 54401772) is 2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

What is the SMILES notation for 2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The canonical SMILES for 2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COc1c(C)c2c(c(NC(=O)Nc3ccccc3)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2.

What is the InChIKey of 2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The InChIKey is VNXKMFDJHDEFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O7/c1-20(10-12-25(34)39-18-15-33-13-16-38-17-14-33)9-11-23-27(32-30(36)31-22-7-5-4-6-8-22)26-24(19-40-29(26)35)21(2)28(23)37-3/h4-9H,10-19H2,1-3H3,(H2,31,32,36).

What are the key properties of 2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 551.64 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 54401772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).