[[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate

C31H29N3O6 — CID 153429303

About [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate

[[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate (PubChem CID 153429303) has the molecular formula C31H29N3O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate.

Molecular Properties

• Compound Name: [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate
• PubChem CID: 153429303
• Molecular Formula: C31H29N3O6
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.21
• IUPAC Name: [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate
• SMILES: C=COCNc1ccc(CCc2ccc(NC(=O)c3cc4ccc(NCOC(=O)C=C)cc4oc3=O)cc2)cc1
• InChI: InChI=1S/C31H29N3O6/c1-3-29(35)39-20-33-26-16-11-23-17-27(31(37)40-28(23)18-26)30(36)34-25-14-9-22(10-15-25)6-5-21-7-12-24(13-8-21)32-19-38-4-2/h3-4,7-18,32-33H,1-2,5-6,19-20H2,(H,34,36)
• InChIKey: OMNLRDCECKDGSN-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 118.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate?

The IUPAC name of [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate (CID 153429303) is [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate.

What is the SMILES notation for [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate?

The canonical SMILES for [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate is C=COCNc1ccc(CCc2ccc(NC(=O)c3cc4ccc(NCOC(=O)C=C)cc4oc3=O)cc2)cc1.

What is the InChIKey of [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate?

The InChIKey is OMNLRDCECKDGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O6/c1-3-29(35)39-20-33-26-16-11-23-17-27(31(37)40-28(23)18-26)30(36)34-25-14-9-22(10-15-25)6-5-21-7-12-24(13-8-21)32-19-38-4-2/h3-4,7-18,32-33H,1-2,5-6,19-20H2,(H,34,36).

What are the key properties of [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate?

[[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate has a molecular weight of 539.59 g/mol, XLogP of 5.46, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate is sourced from PubChem (CID 153429303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).