4-[1-[4-[4-[[2-[(E)-2-(2,4-difluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]butan-2-one

C29H29F2N3O3 — CID 10278926

IUPAC4-[1-[4-[4-[[2-[(E)-2-(2,4-difluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]butan-2-one
SMILESCC(=O)CCc1nccn1CCCCc1ccc(OCc2coc(/C=C/c3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C29H29F2N3O3/c1-21(35)5-13-28-32-15-17-34(28)16-3-2-4-22-6-11-26(12-7-22)36-19-25-20-37-29(33-25)14-9-23-8-10-24(30)18-27(23)31/h6-12,14-15,17-18,20H,2-5,13,16,19H2,1H3/b14-9+
InChIKeyDYQSMQYFDPMJED-NTEUORMPSA-N
MW505.57 g/mol
LogP6.44
Rot. Bonds13

About 4-[1-[4-[4-[[2-[(E)-2-(2,4-difluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]butan-2-one

4-[1-[4-[4-[[2-[(E)-2-(2,4-difluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]butan-2-one (PubChem CID 10278926) has the molecular formula C29H29F2N3O3 and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-[1-[4-[4-[[2-[(E)-2-(2,4-difluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[1-[4-[4-[[2-[(E)-2-(2,4-difluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]butan-2-one
PubChem CID10278926
Molecular FormulaC29H29F2N3O3
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Name4-[1-[4-[4-[[2-[(E)-2-(2,4-difluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]butan-2-one
SMILESCC(=O)CCc1nccn1CCCCc1ccc(OCc2coc(/C=C/c3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C29H29F2N3O3/c1-21(35)5-13-28-32-15-17-34(28)16-3-2-4-22-6-11-26(12-7-22)36-19-25-20-37-29(33-25)14-9-23-8-10-24(30)18-27(23)31/h6-12,14-15,17-18,20H,2-5,13,16,19H2,1H3/b14-9+
InChIKeyDYQSMQYFDPMJED-NTEUORMPSA-N
XLogP6.44
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[4-[[2-[(E)-2-(2,4-difluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]butan-2-one?
The IUPAC name of 4-[1-[4-[4-[[2-[(E)-2-(2,4-difluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]butan-2-one (CID 10278926) is 4-[1-[4-[4-[[2-[(E)-2-(2,4-difluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]butan-2-one.
What is the SMILES notation for 4-[1-[4-[4-[[2-[(E)-2-(2,4-difluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]butan-2-one?
The canonical SMILES for 4-[1-[4-[4-[[2-[(E)-2-(2,4-difluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]butan-2-one is CC(=O)CCc1nccn1CCCCc1ccc(OCc2coc(/C=C/c3ccc(F)cc3F)n2)cc1.
What is the InChIKey of 4-[1-[4-[4-[[2-[(E)-2-(2,4-difluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]butan-2-one?
The InChIKey is DYQSMQYFDPMJED-NTEUORMPSA-N. The full InChI is InChI=1S/C29H29F2N3O3/c1-21(35)5-13-28-32-15-17-34(28)16-3-2-4-22-6-11-26(12-7-22)36-19-25-20-37-29(33-25)14-9-23-8-10-24(30)18-27(23)31/h6-12,14-15,17-18,20H,2-5,13,16,19H2,1H3/b14-9+.
What are the key properties of 4-[1-[4-[4-[[2-[(E)-2-(2,4-difluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]butan-2-one?
4-[1-[4-[4-[[2-[(E)-2-(2,4-difluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]butan-2-one has a molecular weight of 505.57 g/mol, XLogP of 6.44, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[4-[[2-[(E)-2-(2,4-difluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]butan-2-one is sourced from PubChem (CID 10278926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).