[9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate

C37H30O10 — CID 59434431

About [9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate

[9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate (PubChem CID 59434431) has the molecular formula C37H30O10 and a molecular weight of 634.64 g/mol. Its IUPAC name is [9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate.

Molecular Properties

• Compound Name: [9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate
• PubChem CID: 59434431
• Molecular Formula: C37H30O10
• Molecular Weight: 634.64 g/mol
• Exact Mass: 634.18
• IUPAC Name: [9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate
• SMILES: C=CC(=O)OCOCc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OCOC(=O)C=C)cc4)ccc2-3)cc1
• InChI: InChI=1S/C37H30O10/c1-4-34(38)44-21-42-20-24-6-8-25(9-7-24)36(40)46-28-14-16-30-31-17-15-29(19-33(31)23(3)32(30)18-28)47-37(41)26-10-12-27(13-11-26)43-22-45-35(39)5-2/h4-19,23H,1-2,20-22H2,3H3
• InChIKey: ABGMPWDQFNXERD-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.64
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate?

The IUPAC name of [9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate (CID 59434431) is [9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate.

What is the SMILES notation for [9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate?

The canonical SMILES for [9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate is C=CC(=O)OCOCc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OCOC(=O)C=C)cc4)ccc2-3)cc1.

What is the InChIKey of [9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate?

The InChIKey is ABGMPWDQFNXERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30O10/c1-4-34(38)44-21-42-20-24-6-8-25(9-7-24)36(40)46-28-14-16-30-31-17-15-29(19-33(31)23(3)32(30)18-28)47-37(41)26-10-12-27(13-11-26)43-22-45-35(39)5-2/h4-19,23H,1-2,20-22H2,3H3.

What are the key properties of [9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate?

[9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate has a molecular weight of 634.64 g/mol, XLogP of 6.53, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate is sourced from PubChem (CID 59434431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).