4-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate

C31H34O6 — CID 139472332

About 4-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate

4-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate (PubChem CID 139472332) has the molecular formula C31H34O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is 4-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 4-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate
• PubChem CID: 139472332
• Molecular Formula: C31H34O6
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.24
• IUPAC Name: 4-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCc1cc(CCCCOC(=O)C(=C)C)c2cc(-c3ccccc3)c(=O)oc2c1
• InChI: InChI=1S/C31H34O6/c1-21(2)29(32)35-16-10-8-12-23-18-25(15-9-11-17-36-30(33)22(3)4)26-20-27(24-13-6-5-7-14-24)31(34)37-28(26)19-23/h5-7,13-14,18-20H,1,3,8-12,15-17H2,2,4H3
• InChIKey: LAVHJJFGLBAPBU-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 82.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate?

The IUPAC name of 4-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate (CID 139472332) is 4-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate.

What is the SMILES notation for 4-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate?

The canonical SMILES for 4-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCc1cc(CCCCOC(=O)C(=C)C)c2cc(-c3ccccc3)c(=O)oc2c1.

What is the InChIKey of 4-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate?

The InChIKey is LAVHJJFGLBAPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O6/c1-21(2)29(32)35-16-10-8-12-23-18-25(15-9-11-17-36-30(33)22(3)4)26-20-27(24-13-6-5-7-14-24)31(34)37-28(26)19-23/h5-7,13-14,18-20H,1,3,8-12,15-17H2,2,4H3.

What are the key properties of 4-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate?

4-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate has a molecular weight of 502.61 g/mol, XLogP of 6.34, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 139472332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).