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

C37H30O10 — CID 59768891

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

[9-ethyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 59768891) has the molecular formula C37H30O10 and a molecular weight of 634.64 g/mol. Its IUPAC name is [9-ethyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

• Compound Name: [9-ethyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate
• PubChem CID: 59768891
• Molecular Formula: C37H30O10
• Molecular Weight: 634.64 g/mol
• Exact Mass: 634.18
• IUPAC Name: [9-ethyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate
• SMILES: C=CC(=O)OCOc1ccc(C(=O)Oc2ccc3c(c2)C(CC)c2cc(OC(=O)c4ccc(OCOC(=O)C=C)cc4)ccc2-3)cc1
• InChI: InChI=1S/C37H30O10/c1-4-29-32-19-27(46-36(40)23-7-11-25(12-8-23)42-21-44-34(38)5-2)15-17-30(32)31-18-16-28(20-33(29)31)47-37(41)24-9-13-26(14-10-24)43-22-45-35(39)6-3/h5-20,29H,2-4,21-22H2,1H3
• InChIKey: ITRMGWNMPAGQKM-UHFFFAOYSA-N
• XLogP: 6.78
• 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	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-ethyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate?

The IUPAC name of [9-ethyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate (CID 59768891) is [9-ethyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate.

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

The canonical SMILES for [9-ethyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate is C=CC(=O)OCOc1ccc(C(=O)Oc2ccc3c(c2)C(CC)c2cc(OC(=O)c4ccc(OCOC(=O)C=C)cc4)ccc2-3)cc1.

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

The InChIKey is ITRMGWNMPAGQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30O10/c1-4-29-32-19-27(46-36(40)23-7-11-25(12-8-23)42-21-44-34(38)5-2)15-17-30(32)31-18-16-28(20-33(29)31)47-37(41)24-9-13-26(14-10-24)43-22-45-35(39)6-3/h5-20,29H,2-4,21-22H2,1H3.

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

[9-ethyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 634.64 g/mol, XLogP of 6.78, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [9-ethyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 59768891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).