[4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-fluoro-4-(1-hydroxy-6-prop-2-enoyloxyhexyl)benzoate

C46H46F2O12 — CID 58309146

IUPAC[4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-fluoro-4-(1-hydroxy-6-prop-2-enoyloxyhexyl)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(O)CCCCCOC(=O)C=C)cc3F)cc2C(=O)OCc2ccccc2)c(F)c1
InChIInChI=1S/C46H46F2O12/c1-3-42(50)56-25-13-6-5-12-24-55-33-19-22-36(39(48)29-33)46(54)60-41-23-20-34(28-37(41)44(52)58-30-31-15-9-7-10-16-31)59-45(53)35-21-18-32(27-38(35)47)40(49)17-11-8-14-26-57-43(51)4-2/h3-4,7,9-10,15-16,18-23,27-29,40,49H,1-2,5-6,8,11-14,17,24-26,30H2
InChIKeyXJRVNEUSUKGWIK-UHFFFAOYSA-N
MW828.86 g/mol
LogP8.75
Rot. Bonds24

About [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-fluoro-4-(1-hydroxy-6-prop-2-enoyloxyhexyl)benzoate

[4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-fluoro-4-(1-hydroxy-6-prop-2-enoyloxyhexyl)benzoate (PubChem CID 58309146) has the molecular formula C46H46F2O12 and a molecular weight of 828.86 g/mol. Its IUPAC name is [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-fluoro-4-(1-hydroxy-6-prop-2-enoyloxyhexyl)benzoate.

Molecular Properties

Compound Name[4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-fluoro-4-(1-hydroxy-6-prop-2-enoyloxyhexyl)benzoate
PubChem CID58309146
Molecular FormulaC46H46F2O12
Molecular Weight828.86 g/mol
Exact Mass828.30
IUPAC Name[4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-fluoro-4-(1-hydroxy-6-prop-2-enoyloxyhexyl)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(O)CCCCCOC(=O)C=C)cc3F)cc2C(=O)OCc2ccccc2)c(F)c1
InChIInChI=1S/C46H46F2O12/c1-3-42(50)56-25-13-6-5-12-24-55-33-19-22-36(39(48)29-33)46(54)60-41-23-20-34(28-37(41)44(52)58-30-31-15-9-7-10-16-31)59-45(53)35-21-18-32(27-38(35)47)40(49)17-11-8-14-26-57-43(51)4-2/h3-4,7,9-10,15-16,18-23,27-29,40,49H,1-2,5-6,8,11-14,17,24-26,30H2
InChIKeyXJRVNEUSUKGWIK-UHFFFAOYSA-N
XLogP8.75
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.86
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-fluoro-4-(1-hydroxy-6-prop-2-enoyloxyhexyl)benzoate?
The IUPAC name of [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-fluoro-4-(1-hydroxy-6-prop-2-enoyloxyhexyl)benzoate (CID 58309146) is [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-fluoro-4-(1-hydroxy-6-prop-2-enoyloxyhexyl)benzoate.
What is the SMILES notation for [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-fluoro-4-(1-hydroxy-6-prop-2-enoyloxyhexyl)benzoate?
The canonical SMILES for [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-fluoro-4-(1-hydroxy-6-prop-2-enoyloxyhexyl)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(O)CCCCCOC(=O)C=C)cc3F)cc2C(=O)OCc2ccccc2)c(F)c1.
What is the InChIKey of [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-fluoro-4-(1-hydroxy-6-prop-2-enoyloxyhexyl)benzoate?
The InChIKey is XJRVNEUSUKGWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46F2O12/c1-3-42(50)56-25-13-6-5-12-24-55-33-19-22-36(39(48)29-33)46(54)60-41-23-20-34(28-37(41)44(52)58-30-31-15-9-7-10-16-31)59-45(53)35-21-18-32(27-38(35)47)40(49)17-11-8-14-26-57-43(51)4-2/h3-4,7,9-10,15-16,18-23,27-29,40,49H,1-2,5-6,8,11-14,17,24-26,30H2.
What are the key properties of [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-fluoro-4-(1-hydroxy-6-prop-2-enoyloxyhexyl)benzoate?
[4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-fluoro-4-(1-hydroxy-6-prop-2-enoyloxyhexyl)benzoate has a molecular weight of 828.86 g/mol, XLogP of 8.75, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-fluoro-4-(1-hydroxy-6-prop-2-enoyloxyhexyl)benzoate is sourced from PubChem (CID 58309146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).