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

C35H40O7 — CID 126548065

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

4-[5-[4-(2-methylprop-2-enoxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate (PubChem CID 126548065) has the molecular formula C35H40O7 and a molecular weight of 572.70 g/mol. Its IUPAC name is 4-[5-[4-(2-methylprop-2-enoxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 4-[5-[4-(2-methylprop-2-enoxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate
• PubChem CID: 126548065
• Molecular Formula: C35H40O7
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.28
• IUPAC Name: 4-[5-[4-(2-methylprop-2-enoxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate
• SMILES: C=C(C)COCCCCc1cc(CCCCOC(=O)C(=C)C)cc2oc(=O)c(-c3ccc(OC(=O)C(=C)C)cc3)cc12
• InChI: InChI=1S/C35H40O7/c1-23(2)22-39-17-9-8-12-28-19-26(11-7-10-18-40-33(36)24(3)4)20-32-30(28)21-31(35(38)42-32)27-13-15-29(16-14-27)41-34(37)25(5)6/h13-16,19-21H,1,3,5,7-12,17-18,22H2,2,4,6H3
• InChIKey: OQNOMTUACIWCAI-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 92.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 4-[5-[4-(2-methylprop-2-enoxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate?

The IUPAC name of 4-[5-[4-(2-methylprop-2-enoxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate (CID 126548065) is 4-[5-[4-(2-methylprop-2-enoxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate.

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

The canonical SMILES for 4-[5-[4-(2-methylprop-2-enoxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate is C=C(C)COCCCCc1cc(CCCCOC(=O)C(=C)C)cc2oc(=O)c(-c3ccc(OC(=O)C(=C)C)cc3)cc12.

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

The InChIKey is OQNOMTUACIWCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O7/c1-23(2)22-39-17-9-8-12-28-19-26(11-7-10-18-40-33(36)24(3)4)20-32-30(28)21-31(35(38)42-32)27-13-15-29(16-14-27)41-34(37)25(5)6/h13-16,19-21H,1,3,5,7-12,17-18,22H2,2,4,6H3.

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

4-[5-[4-(2-methylprop-2-enoxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate has a molecular weight of 572.70 g/mol, XLogP of 7.30, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(2-methylprop-2-enoxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 126548065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).