4-O-[2-[(2Z,4Z,6Z)-8-amino-2,6-difluoro-8-oxoocta-2,4,6-trien-3-yl]oxy-2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 1-O-methyl butanedioate

C25H22BrF5N2O7 — CID 130330538

IUPAC4-O-[2-[(2Z,4Z,6Z)-8-amino-2,6-difluoro-8-oxoocta-2,4,6-trien-3-yl]oxy-2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCC(OC(/C=C\C(F)=C\C(N)=O)=C(/C)F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1
InChIInChI=1S/C25H22BrF5N2O7/c1-13(27)17(8-7-16(28)11-19(32)34)39-18(12-38-21(36)10-9-20(35)37-2)24-33-22(23(26)40-24)14-3-5-15(6-4-14)25(29,30)31/h3-8,11,18H,9-10,12H2,1-2H3,(H2,32,34)/b8-7-,16-11-,17-13-
InChIKeyNMXPKPWOIHKKHE-NQRKXCCQSA-N
MW637.35 g/mol
LogP5.77
Rot. Bonds12

About 4-O-[2-[(2Z,4Z,6Z)-8-amino-2,6-difluoro-8-oxoocta-2,4,6-trien-3-yl]oxy-2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 1-O-methyl butanedioate

4-O-[2-[(2Z,4Z,6Z)-8-amino-2,6-difluoro-8-oxoocta-2,4,6-trien-3-yl]oxy-2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 1-O-methyl butanedioate (PubChem CID 130330538) has the molecular formula C25H22BrF5N2O7 and a molecular weight of 637.35 g/mol. Its IUPAC name is 4-O-[2-[(2Z,4Z,6Z)-8-amino-2,6-difluoro-8-oxoocta-2,4,6-trien-3-yl]oxy-2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[2-[(2Z,4Z,6Z)-8-amino-2,6-difluoro-8-oxoocta-2,4,6-trien-3-yl]oxy-2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 1-O-methyl butanedioate
PubChem CID130330538
Molecular FormulaC25H22BrF5N2O7
Molecular Weight637.35 g/mol
Exact Mass636.05
IUPAC Name4-O-[2-[(2Z,4Z,6Z)-8-amino-2,6-difluoro-8-oxoocta-2,4,6-trien-3-yl]oxy-2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCC(OC(/C=C\C(F)=C\C(N)=O)=C(/C)F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1
InChIInChI=1S/C25H22BrF5N2O7/c1-13(27)17(8-7-16(28)11-19(32)34)39-18(12-38-21(36)10-9-20(35)37-2)24-33-22(23(26)40-24)14-3-5-15(6-4-14)25(29,30)31/h3-8,11,18H,9-10,12H2,1-2H3,(H2,32,34)/b8-7-,16-11-,17-13-
InChIKeyNMXPKPWOIHKKHE-NQRKXCCQSA-N
XLogP5.77
TPSA130.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.35
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-O-[2-[(2Z,4Z,6Z)-8-amino-2,6-difluoro-8-oxoocta-2,4,6-trien-3-yl]oxy-2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 1-O-methyl butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(2Z,4Z,6Z)-8-amino-2,6-difluoro-8-oxoocta-2,4,6-trien-3-yl]oxy-2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[2-[(2Z,4Z,6Z)-8-amino-2,6-difluoro-8-oxoocta-2,4,6-trien-3-yl]oxy-2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 1-O-methyl butanedioate (CID 130330538) is 4-O-[2-[(2Z,4Z,6Z)-8-amino-2,6-difluoro-8-oxoocta-2,4,6-trien-3-yl]oxy-2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[2-[(2Z,4Z,6Z)-8-amino-2,6-difluoro-8-oxoocta-2,4,6-trien-3-yl]oxy-2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[2-[(2Z,4Z,6Z)-8-amino-2,6-difluoro-8-oxoocta-2,4,6-trien-3-yl]oxy-2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)OCC(OC(/C=C\C(F)=C\C(N)=O)=C(/C)F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1.
What is the InChIKey of 4-O-[2-[(2Z,4Z,6Z)-8-amino-2,6-difluoro-8-oxoocta-2,4,6-trien-3-yl]oxy-2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 1-O-methyl butanedioate?
The InChIKey is NMXPKPWOIHKKHE-NQRKXCCQSA-N. The full InChI is InChI=1S/C25H22BrF5N2O7/c1-13(27)17(8-7-16(28)11-19(32)34)39-18(12-38-21(36)10-9-20(35)37-2)24-33-22(23(26)40-24)14-3-5-15(6-4-14)25(29,30)31/h3-8,11,18H,9-10,12H2,1-2H3,(H2,32,34)/b8-7-,16-11-,17-13-.
What are the key properties of 4-O-[2-[(2Z,4Z,6Z)-8-amino-2,6-difluoro-8-oxoocta-2,4,6-trien-3-yl]oxy-2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 1-O-methyl butanedioate?
4-O-[2-[(2Z,4Z,6Z)-8-amino-2,6-difluoro-8-oxoocta-2,4,6-trien-3-yl]oxy-2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 1-O-methyl butanedioate has a molecular weight of 637.35 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[(2Z,4Z,6Z)-8-amino-2,6-difluoro-8-oxoocta-2,4,6-trien-3-yl]oxy-2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 1-O-methyl butanedioate is sourced from PubChem (CID 130330538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).