ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate

C30H29F2NO3 — CID 66578360

IUPACethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3CC(F)(F)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H29F2NO3/c1-3-35-28(34)19-23-9-11-24(12-10-23)25-13-15-26(16-14-25)29-27(21(2)33-36-29)20-30(31,32)18-17-22-7-5-4-6-8-22/h4-16H,3,17-20H2,1-2H3
InChIKeySBICZMQLSYQHJG-UHFFFAOYSA-N
MW489.56 g/mol
LogP7.23
Rot. Bonds10

About ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate

ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate (PubChem CID 66578360) has the molecular formula C30H29F2NO3 and a molecular weight of 489.56 g/mol. Its IUPAC name is ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
PubChem CID66578360
Molecular FormulaC30H29F2NO3
Molecular Weight489.56 g/mol
Exact Mass489.21
IUPAC Nameethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3CC(F)(F)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H29F2NO3/c1-3-35-28(34)19-23-9-11-24(12-10-23)25-13-15-26(16-14-25)29-27(21(2)33-36-29)20-30(31,32)18-17-22-7-5-4-6-8-22/h4-16H,3,17-20H2,1-2H3
InChIKeySBICZMQLSYQHJG-UHFFFAOYSA-N
XLogP7.23
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate (CID 66578360) is ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3CC(F)(F)CCc3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The InChIKey is SBICZMQLSYQHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2NO3/c1-3-35-28(34)19-23-9-11-24(12-10-23)25-13-15-26(16-14-25)29-27(21(2)33-36-29)20-30(31,32)18-17-22-7-5-4-6-8-22/h4-16H,3,17-20H2,1-2H3.
What are the key properties of ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate has a molecular weight of 489.56 g/mol, XLogP of 7.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate is sourced from PubChem (CID 66578360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).