[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate

C30H21F3O9 — CID 46907132

IUPAC[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate
SMILESO=C(OCc1cc(COC(=O)c2ccc(O)c(F)c2)cc(COC(=O)c2ccc(O)c(F)c2)c1)c1ccc(O)c(F)c1
InChIInChI=1S/C30H21F3O9/c31-22-10-19(1-4-25(22)34)28(37)40-13-16-7-17(14-41-29(38)20-2-5-26(35)23(32)11-20)9-18(8-16)15-42-30(39)21-3-6-27(36)24(33)12-21/h1-12,34-36H,13-15H2
InChIKeyFWATVAIBJMWBSG-UHFFFAOYSA-N
MW582.48 g/mol
LogP5.29
Rot. Bonds9

About [3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate

[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate (PubChem CID 46907132) has the molecular formula C30H21F3O9 and a molecular weight of 582.48 g/mol. Its IUPAC name is [3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate.

Molecular Properties

Compound Name[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate
PubChem CID46907132
Molecular FormulaC30H21F3O9
Molecular Weight582.48 g/mol
Exact Mass582.11
IUPAC Name[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate
SMILESO=C(OCc1cc(COC(=O)c2ccc(O)c(F)c2)cc(COC(=O)c2ccc(O)c(F)c2)c1)c1ccc(O)c(F)c1
InChIInChI=1S/C30H21F3O9/c31-22-10-19(1-4-25(22)34)28(37)40-13-16-7-17(14-41-29(38)20-2-5-26(35)23(32)11-20)9-18(8-16)15-42-30(39)21-3-6-27(36)24(33)12-21/h1-12,34-36H,13-15H2
InChIKeyFWATVAIBJMWBSG-UHFFFAOYSA-N
XLogP5.29
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.48
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate?
The IUPAC name of [3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate (CID 46907132) is [3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate.
What is the SMILES notation for [3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate?
The canonical SMILES for [3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate is O=C(OCc1cc(COC(=O)c2ccc(O)c(F)c2)cc(COC(=O)c2ccc(O)c(F)c2)c1)c1ccc(O)c(F)c1.
What is the InChIKey of [3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate?
The InChIKey is FWATVAIBJMWBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3O9/c31-22-10-19(1-4-25(22)34)28(37)40-13-16-7-17(14-41-29(38)20-2-5-26(35)23(32)11-20)9-18(8-16)15-42-30(39)21-3-6-27(36)24(33)12-21/h1-12,34-36H,13-15H2.
What are the key properties of [3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate?
[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate has a molecular weight of 582.48 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate is sourced from PubChem (CID 46907132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).