(5S)-5-[(E)-3-iodoprop-1-enyl]-3,5-diphenyl-4H-1,2-oxazole

C18H16INO — CID 139046858

IUPAC(5S)-5-[(E)-3-iodoprop-1-enyl]-3,5-diphenyl-4H-1,2-oxazole
SMILESIC/C=C/[C@]1(c2ccccc2)CC(c2ccccc2)=NO1
InChIInChI=1S/C18H16INO/c19-13-7-12-18(16-10-5-2-6-11-16)14-17(20-21-18)15-8-3-1-4-9-15/h1-12H,13-14H2/b12-7+/t18-/m1/s1
InChIKeyISUXTSSAUYDGPD-VWGXWWAPSA-N
MW389.24 g/mol
LogP4.70
Rot. Bonds4

About (5S)-5-[(E)-3-iodoprop-1-enyl]-3,5-diphenyl-4H-1,2-oxazole

(5S)-5-[(E)-3-iodoprop-1-enyl]-3,5-diphenyl-4H-1,2-oxazole (PubChem CID 139046858) has the molecular formula C18H16INO and a molecular weight of 389.24 g/mol. Its IUPAC name is (5S)-5-[(E)-3-iodoprop-1-enyl]-3,5-diphenyl-4H-1,2-oxazole.

Molecular Properties

Compound Name(5S)-5-[(E)-3-iodoprop-1-enyl]-3,5-diphenyl-4H-1,2-oxazole
PubChem CID139046858
Molecular FormulaC18H16INO
Molecular Weight389.24 g/mol
Exact Mass389.03
IUPAC Name(5S)-5-[(E)-3-iodoprop-1-enyl]-3,5-diphenyl-4H-1,2-oxazole
SMILESIC/C=C/[C@]1(c2ccccc2)CC(c2ccccc2)=NO1
InChIInChI=1S/C18H16INO/c19-13-7-12-18(16-10-5-2-6-11-16)14-17(20-21-18)15-8-3-1-4-9-15/h1-12H,13-14H2/b12-7+/t18-/m1/s1
InChIKeyISUXTSSAUYDGPD-VWGXWWAPSA-N
XLogP4.70
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-5-phenyl-5-[(E)-2-phenylethenyl]-4H-1,2-oxazole
CID 10594654
(3,5-diphenyl-4H-1,2-oxazol-5-yl)methanol
CID 14688929
5-(chloromethyl)-5-methyl-3-phenyl-4H-1,2-oxazole
CID 12533400
5-amino-3-phenyl-4H-1,2-oxazole-5-carboxylic acid
CID 11790369
5-methyl-3-(4-methylphenyl)-5-phenyl-4H-1,2-oxazole
CID 58473804
(5R)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 95051942
3-phenyl-5-(2-phenylethyl)-4H-1,2-oxazol-5-ol
CID 12028159
5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 53016965
5-(iodomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 72741218
4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzaldehyde
CID 58473783
(5R)-N,5-dimethyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 95051944
2,2,5-triphenyl-3,4-dihydropyrrole
CID 11289490

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(E)-3-iodoprop-1-enyl]-3,5-diphenyl-4H-1,2-oxazole?
The IUPAC name of (5S)-5-[(E)-3-iodoprop-1-enyl]-3,5-diphenyl-4H-1,2-oxazole (CID 139046858) is (5S)-5-[(E)-3-iodoprop-1-enyl]-3,5-diphenyl-4H-1,2-oxazole.
What is the SMILES notation for (5S)-5-[(E)-3-iodoprop-1-enyl]-3,5-diphenyl-4H-1,2-oxazole?
The canonical SMILES for (5S)-5-[(E)-3-iodoprop-1-enyl]-3,5-diphenyl-4H-1,2-oxazole is IC/C=C/[C@]1(c2ccccc2)CC(c2ccccc2)=NO1.
What is the InChIKey of (5S)-5-[(E)-3-iodoprop-1-enyl]-3,5-diphenyl-4H-1,2-oxazole?
The InChIKey is ISUXTSSAUYDGPD-VWGXWWAPSA-N. The full InChI is InChI=1S/C18H16INO/c19-13-7-12-18(16-10-5-2-6-11-16)14-17(20-21-18)15-8-3-1-4-9-15/h1-12H,13-14H2/b12-7+/t18-/m1/s1.
What are the key properties of (5S)-5-[(E)-3-iodoprop-1-enyl]-3,5-diphenyl-4H-1,2-oxazole?
(5S)-5-[(E)-3-iodoprop-1-enyl]-3,5-diphenyl-4H-1,2-oxazole has a molecular weight of 389.24 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(E)-3-iodoprop-1-enyl]-3,5-diphenyl-4H-1,2-oxazole is sourced from PubChem (CID 139046858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).