ethyl 2-[4-ethoxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate

C30H30F3NO5 — CID 66892229

IUPACethyl 2-[4-ethoxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OCC)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)OC(c3ccccc3)C2C)c1
InChIInChI=1S/C30H30F3NO5/c1-4-37-26-14-11-20(16-27(35)38-5-2)15-25(26)24-13-12-23(30(31,32)33)17-22(24)18-34-19(3)28(39-29(34)36)21-9-7-6-8-10-21/h6-15,17,19,28H,4-5,16,18H2,1-3H3
InChIKeyDXAMKXVFQKXFJW-UHFFFAOYSA-N
MW541.57 g/mol
LogP6.96
Rot. Bonds9

About ethyl 2-[4-ethoxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate

ethyl 2-[4-ethoxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate (PubChem CID 66892229) has the molecular formula C30H30F3NO5 and a molecular weight of 541.57 g/mol. Its IUPAC name is ethyl 2-[4-ethoxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-ethoxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
PubChem CID66892229
Molecular FormulaC30H30F3NO5
Molecular Weight541.57 g/mol
Exact Mass541.21
IUPAC Nameethyl 2-[4-ethoxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OCC)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)OC(c3ccccc3)C2C)c1
InChIInChI=1S/C30H30F3NO5/c1-4-37-26-14-11-20(16-27(35)38-5-2)15-25(26)24-13-12-23(30(31,32)33)17-22(24)18-34-19(3)28(39-29(34)36)21-9-7-6-8-10-21/h6-15,17,19,28H,4-5,16,18H2,1-3H3
InChIKeyDXAMKXVFQKXFJW-UHFFFAOYSA-N
XLogP6.96
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-ethoxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-ethoxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate (CID 66892229) is ethyl 2-[4-ethoxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-ethoxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-ethoxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate is CCOC(=O)Cc1ccc(OCC)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)OC(c3ccccc3)C2C)c1.
What is the InChIKey of ethyl 2-[4-ethoxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
The InChIKey is DXAMKXVFQKXFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3NO5/c1-4-37-26-14-11-20(16-27(35)38-5-2)15-25(26)24-13-12-23(30(31,32)33)17-22(24)18-34-19(3)28(39-29(34)36)21-9-7-6-8-10-21/h6-15,17,19,28H,4-5,16,18H2,1-3H3.
What are the key properties of ethyl 2-[4-ethoxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
ethyl 2-[4-ethoxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate has a molecular weight of 541.57 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-ethoxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate is sourced from PubChem (CID 66892229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).