[(2E)-2-[2-(3-fluorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]-2-iodoethyl] 3-fluorobenzoate

C24H16F2INO3 — CID 154711852

IUPAC[(2E)-2-[2-(3-fluorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]-2-iodoethyl] 3-fluorobenzoate
SMILESO=C(OC/C(I)=C1\OC(c2cccc(F)c2)=NC1c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C24H16F2INO3/c25-18-10-4-8-16(12-18)23-28-21(15-6-2-1-3-7-15)22(31-23)20(27)14-30-24(29)17-9-5-11-19(26)13-17/h1-13,21H,14H2/b22-20+
InChIKeyLHCZSOYRIVALOA-LSDHQDQOSA-N
MW531.30 g/mol
LogP5.99
Rot. Bonds5

About [(2E)-2-[2-(3-fluorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]-2-iodoethyl] 3-fluorobenzoate

[(2E)-2-[2-(3-fluorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]-2-iodoethyl] 3-fluorobenzoate (PubChem CID 154711852) has the molecular formula C24H16F2INO3 and a molecular weight of 531.30 g/mol. Its IUPAC name is [(2E)-2-[2-(3-fluorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]-2-iodoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[(2E)-2-[2-(3-fluorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]-2-iodoethyl] 3-fluorobenzoate
PubChem CID154711852
Molecular FormulaC24H16F2INO3
Molecular Weight531.30 g/mol
Exact Mass531.01
IUPAC Name[(2E)-2-[2-(3-fluorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]-2-iodoethyl] 3-fluorobenzoate
SMILESO=C(OC/C(I)=C1\OC(c2cccc(F)c2)=NC1c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C24H16F2INO3/c25-18-10-4-8-16(12-18)23-28-21(15-6-2-1-3-7-15)22(31-23)20(27)14-30-24(29)17-9-5-11-19(26)13-17/h1-13,21H,14H2/b22-20+
InChIKeyLHCZSOYRIVALOA-LSDHQDQOSA-N
XLogP5.99
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.30
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-Difluorophenyl)-4-(4-formylphenyl)oxazoline
CID 12056636
1-[4-[2-(2,6-Difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]ethanone
CID 56975539
[2-(2,6-Difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-fluorophenyl)methanone
CID 67663978
(2-Fluorophenyl)-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanone
CID 69034844
4-[4-[2-(2,6-Difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]-1-(4-fluorophenyl)butan-1-one
CID 140982255
Ethyl 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzoate
CID 140982256
Tert-butyl 4-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-3,5-difluorobenzoate
CID 156409199
[(4R,5S)-2,4-diphenyl-4,5-dihydro-1,3-oxazol-5-yl]-phenylmethanone
CID 102026711
trans-5-Benzoyl-2,4-diphenyl oxazoline
CID 122377517
Prop-2-enyl 2-(benzhydrylideneamino)-2-(4-fluorophenyl)acetate
CID 101401206
(4,4-Dimethyl-5-phenyl-2,3-dihydropyrrol-2-yl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 177386335
[(2Z)-2-[2-(4-fluorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]-2-iodoethyl] 4-fluorobenzoate
CID 177607393

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[2-(3-fluorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]-2-iodoethyl] 3-fluorobenzoate?
The IUPAC name of [(2E)-2-[2-(3-fluorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]-2-iodoethyl] 3-fluorobenzoate (CID 154711852) is [(2E)-2-[2-(3-fluorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]-2-iodoethyl] 3-fluorobenzoate.
What is the SMILES notation for [(2E)-2-[2-(3-fluorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]-2-iodoethyl] 3-fluorobenzoate?
The canonical SMILES for [(2E)-2-[2-(3-fluorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]-2-iodoethyl] 3-fluorobenzoate is O=C(OC/C(I)=C1\OC(c2cccc(F)c2)=NC1c1ccccc1)c1cccc(F)c1.
What is the InChIKey of [(2E)-2-[2-(3-fluorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]-2-iodoethyl] 3-fluorobenzoate?
The InChIKey is LHCZSOYRIVALOA-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H16F2INO3/c25-18-10-4-8-16(12-18)23-28-21(15-6-2-1-3-7-15)22(31-23)20(27)14-30-24(29)17-9-5-11-19(26)13-17/h1-13,21H,14H2/b22-20+.
What are the key properties of [(2E)-2-[2-(3-fluorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]-2-iodoethyl] 3-fluorobenzoate?
[(2E)-2-[2-(3-fluorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]-2-iodoethyl] 3-fluorobenzoate has a molecular weight of 531.30 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[2-(3-fluorophenyl)-4-phenyl-4H-1,3-oxazol-5-ylidene]-2-iodoethyl] 3-fluorobenzoate is sourced from PubChem (CID 154711852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).