[4-[5-[4-(3-fluoro-4-methoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 3-fluoro-4-methoxybenzoate

C30H20F2N2O7 — CID 5051520

IUPAC[4-[5-[4-(3-fluoro-4-methoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(-c3noc(-c4ccc(OC(=O)c5ccc(OC)c(F)c5)cc4)n3)cc2)cc1F
InChIInChI=1S/C30H20F2N2O7/c1-37-25-13-7-19(15-23(25)31)29(35)39-21-9-3-17(4-10-21)27-33-28(41-34-27)18-5-11-22(12-6-18)40-30(36)20-8-14-26(38-2)24(32)16-20/h3-16H,1-2H3
InChIKeyLCRZNKDERNUJLF-UHFFFAOYSA-N
MW558.49 g/mol
LogP6.14
Rot. Bonds8

About [4-[5-[4-(3-fluoro-4-methoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 3-fluoro-4-methoxybenzoate

[4-[5-[4-(3-fluoro-4-methoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 3-fluoro-4-methoxybenzoate (PubChem CID 5051520) has the molecular formula C30H20F2N2O7 and a molecular weight of 558.49 g/mol. Its IUPAC name is [4-[5-[4-(3-fluoro-4-methoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[4-[5-[4-(3-fluoro-4-methoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 3-fluoro-4-methoxybenzoate
PubChem CID5051520
Molecular FormulaC30H20F2N2O7
Molecular Weight558.49 g/mol
Exact Mass558.12
IUPAC Name[4-[5-[4-(3-fluoro-4-methoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(-c3noc(-c4ccc(OC(=O)c5ccc(OC)c(F)c5)cc4)n3)cc2)cc1F
InChIInChI=1S/C30H20F2N2O7/c1-37-25-13-7-19(15-23(25)31)29(35)39-21-9-3-17(4-10-21)27-33-28(41-34-27)18-5-11-22(12-6-18)40-30(36)20-8-14-26(38-2)24(32)16-20/h3-16H,1-2H3
InChIKeyLCRZNKDERNUJLF-UHFFFAOYSA-N
XLogP6.14
TPSA109.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(3-fluoro-4-methoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 3-fluoro-4-methoxybenzoate?
The IUPAC name of [4-[5-[4-(3-fluoro-4-methoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 3-fluoro-4-methoxybenzoate (CID 5051520) is [4-[5-[4-(3-fluoro-4-methoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for [4-[5-[4-(3-fluoro-4-methoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 3-fluoro-4-methoxybenzoate?
The canonical SMILES for [4-[5-[4-(3-fluoro-4-methoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(-c3noc(-c4ccc(OC(=O)c5ccc(OC)c(F)c5)cc4)n3)cc2)cc1F.
What is the InChIKey of [4-[5-[4-(3-fluoro-4-methoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 3-fluoro-4-methoxybenzoate?
The InChIKey is LCRZNKDERNUJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F2N2O7/c1-37-25-13-7-19(15-23(25)31)29(35)39-21-9-3-17(4-10-21)27-33-28(41-34-27)18-5-11-22(12-6-18)40-30(36)20-8-14-26(38-2)24(32)16-20/h3-16H,1-2H3.
What are the key properties of [4-[5-[4-(3-fluoro-4-methoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 3-fluoro-4-methoxybenzoate?
[4-[5-[4-(3-fluoro-4-methoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 3-fluoro-4-methoxybenzoate has a molecular weight of 558.49 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(3-fluoro-4-methoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 5051520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).