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

C29H27FN2O5 — CID 67350850

IUPACethyl 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3F)cc2)cc1
InChIInChI=1S/C29H27FN2O5/c1-4-35-26(33)17-20-9-11-21(12-10-20)22-13-15-23(16-14-22)28-27(18(2)32-37-28)31-29(34)36-19(3)24-7-5-6-8-25(24)30/h5-16,19H,4,17H2,1-3H3,(H,31,34)
InChIKeyGJXYYJCPNGTLCD-UHFFFAOYSA-N
MW502.54 g/mol
LogP6.87
Rot. Bonds8

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

ethyl 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate (PubChem CID 67350850) has the molecular formula C29H27FN2O5 and a molecular weight of 502.54 g/mol. Its IUPAC name is ethyl 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
PubChem CID67350850
Molecular FormulaC29H27FN2O5
Molecular Weight502.54 g/mol
Exact Mass502.19
IUPAC Nameethyl 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3F)cc2)cc1
InChIInChI=1S/C29H27FN2O5/c1-4-35-26(33)17-20-9-11-21(12-10-20)22-13-15-23(16-14-22)28-27(18(2)32-37-28)31-29(34)36-19(3)24-7-5-6-8-25(24)30/h5-16,19H,4,17H2,1-3H3,(H,31,34)
InChIKeyGJXYYJCPNGTLCD-UHFFFAOYSA-N
XLogP6.87
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate (CID 67350850) is ethyl 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3F)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The InChIKey is GJXYYJCPNGTLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O5/c1-4-35-26(33)17-20-9-11-21(12-10-20)22-13-15-23(16-14-22)28-27(18(2)32-37-28)31-29(34)36-19(3)24-7-5-6-8-25(24)30/h5-16,19H,4,17H2,1-3H3,(H,31,34).
What are the key properties of ethyl 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
ethyl 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate has a molecular weight of 502.54 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate is sourced from PubChem (CID 67350850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).