ethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate

C29H28F2N2O5 — CID 66678371

IUPACethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cc(-c2noc(-c3ccc(-c4ccccc4C)c(COC)c3)n2)cc(F)c1F
InChIInChI=1S/C29H28F2N2O5/c1-4-36-26(34)10-7-13-37-25-16-20(15-24(30)27(25)31)28-32-29(38-33-28)19-11-12-23(21(14-19)17-35-3)22-9-6-5-8-18(22)2/h5-6,8-9,11-12,14-16H,4,7,10,13,17H2,1-3H3
InChIKeyHWHUYQUKRXPFPP-UHFFFAOYSA-N
MW522.55 g/mol
LogP6.53
Rot. Bonds11

About ethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate

ethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate (PubChem CID 66678371) has the molecular formula C29H28F2N2O5 and a molecular weight of 522.55 g/mol. Its IUPAC name is ethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate
PubChem CID66678371
Molecular FormulaC29H28F2N2O5
Molecular Weight522.55 g/mol
Exact Mass522.20
IUPAC Nameethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cc(-c2noc(-c3ccc(-c4ccccc4C)c(COC)c3)n2)cc(F)c1F
InChIInChI=1S/C29H28F2N2O5/c1-4-36-26(34)10-7-13-37-25-16-20(15-24(30)27(25)31)28-32-29(38-33-28)19-11-12-23(21(14-19)17-35-3)22-9-6-5-8-18(22)2/h5-6,8-9,11-12,14-16H,4,7,10,13,17H2,1-3H3
InChIKeyHWHUYQUKRXPFPP-UHFFFAOYSA-N
XLogP6.53
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate (CID 66678371) is ethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate is CCOC(=O)CCCOc1cc(-c2noc(-c3ccc(-c4ccccc4C)c(COC)c3)n2)cc(F)c1F.
What is the InChIKey of ethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate?
The InChIKey is HWHUYQUKRXPFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N2O5/c1-4-36-26(34)10-7-13-37-25-16-20(15-24(30)27(25)31)28-32-29(38-33-28)19-11-12-23(21(14-19)17-35-3)22-9-6-5-8-18(22)2/h5-6,8-9,11-12,14-16H,4,7,10,13,17H2,1-3H3.
What are the key properties of ethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate?
ethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate has a molecular weight of 522.55 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate is sourced from PubChem (CID 66678371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).