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

C29H26F2N2O5 — CID 67350266

IUPACethyl 2-[4-[4-[4-[1-(2,5-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3NC(=O)OC(C)c3cc(F)ccc3F)cc2)cc1
InChIInChI=1S/C29H26F2N2O5/c1-4-36-26(34)15-19-5-7-20(8-6-19)21-9-11-22(12-10-21)28-27(17(2)33-38-28)32-29(35)37-18(3)24-16-23(30)13-14-25(24)31/h5-14,16,18H,4,15H2,1-3H3,(H,32,35)
InChIKeyKEVXXADHJKDRKN-UHFFFAOYSA-N
MW520.53 g/mol
LogP7.01
Rot. Bonds8

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

ethyl 2-[4-[4-[4-[1-(2,5-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate (PubChem CID 67350266) has the molecular formula C29H26F2N2O5 and a molecular weight of 520.53 g/mol. Its IUPAC name is ethyl 2-[4-[4-[4-[1-(2,5-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[4-[1-(2,5-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
PubChem CID67350266
Molecular FormulaC29H26F2N2O5
Molecular Weight520.53 g/mol
Exact Mass520.18
IUPAC Nameethyl 2-[4-[4-[4-[1-(2,5-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3NC(=O)OC(C)c3cc(F)ccc3F)cc2)cc1
InChIInChI=1S/C29H26F2N2O5/c1-4-36-26(34)15-19-5-7-20(8-6-19)21-9-11-22(12-10-21)28-27(17(2)33-38-28)32-29(35)37-18(3)24-16-23(30)13-14-25(24)31/h5-14,16,18H,4,15H2,1-3H3,(H,32,35)
InChIKeyKEVXXADHJKDRKN-UHFFFAOYSA-N
XLogP7.01
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 57.01
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-(2,5-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[4-[1-(2,5-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate (CID 67350266) is ethyl 2-[4-[4-[4-[1-(2,5-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[4-[1-(2,5-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[4-[1-(2,5-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3NC(=O)OC(C)c3cc(F)ccc3F)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[4-[1-(2,5-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The InChIKey is KEVXXADHJKDRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N2O5/c1-4-36-26(34)15-19-5-7-20(8-6-19)21-9-11-22(12-10-21)28-27(17(2)33-38-28)32-29(35)37-18(3)24-16-23(30)13-14-25(24)31/h5-14,16,18H,4,15H2,1-3H3,(H,32,35).
What are the key properties of ethyl 2-[4-[4-[4-[1-(2,5-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
ethyl 2-[4-[4-[4-[1-(2,5-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate has a molecular weight of 520.53 g/mol, XLogP of 7.01, 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-(2,5-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate is sourced from PubChem (CID 67350266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).