5-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-5-yl]pentyl 2-methylprop-2-enoate

C36H40O8 — CID 146603597

About 5-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-5-yl]pentyl 2-methylprop-2-enoate

5-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-5-yl]pentyl 2-methylprop-2-enoate (PubChem CID 146603597) has the molecular formula C36H40O8 and a molecular weight of 600.71 g/mol. Its IUPAC name is 5-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-5-yl]pentyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 5-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-5-yl]pentyl 2-methylprop-2-enoate
• PubChem CID: 146603597
• Molecular Formula: C36H40O8
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.27
• IUPAC Name: 5-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-5-yl]pentyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCc1cc(CCCCOC(=O)C(=C)C)cc2oc(=O)c(-c3ccc(OC(=O)C(=C)C)cc3)cc12
• InChI: InChI=1S/C36H40O8/c1-23(2)33(37)41-18-10-7-8-13-28-20-26(12-9-11-19-42-34(38)24(3)4)21-32-30(28)22-31(36(40)44-32)27-14-16-29(17-15-27)43-35(39)25(5)6/h14-17,20-22H,1,3,5,7-13,18-19H2,2,4,6H3
• InChIKey: JTFHTDHWOOWCEE-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 109.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-5-yl]pentyl 2-methylprop-2-enoate (CID 146603597) is 5-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-5-yl]pentyl 2-methylprop-2-enoate.

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

The canonical SMILES for 5-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-5-yl]pentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCc1cc(CCCCOC(=O)C(=C)C)cc2oc(=O)c(-c3ccc(OC(=O)C(=C)C)cc3)cc12.

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

The InChIKey is JTFHTDHWOOWCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O8/c1-23(2)33(37)41-18-10-7-8-13-28-20-26(12-9-11-19-42-34(38)24(3)4)21-32-30(28)22-31(36(40)44-32)27-14-16-29(17-15-27)43-35(39)25(5)6/h14-17,20-22H,1,3,5,7-13,18-19H2,2,4,6H3.

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

5-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-5-yl]pentyl 2-methylprop-2-enoate has a molecular weight of 600.71 g/mol, XLogP of 7.22, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-5-yl]pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 146603597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).