1,1-diiodopropane;methyl 2-amino-3-hydroxypropanoate;methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;pentan-2-ol;(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol;1,1,1-triiodopropane

C36H54I5N3O9 — CID 123317565

IUPAC1,1-diiodopropane;methyl 2-amino-3-hydroxypropanoate;methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;pentan-2-ol;(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol;1,1,1-triiodopropane
SMILESCCC(I)(I)I.CCC(I)I.CCCC(C)O.COC(=O)C(N)CO.COC(=O)C1COC(c2ccccc2)=N1.OCC1COC(c2ccccc2)=N1
InChIInChI=1S/C11H11NO3.C10H11NO2.C5H12O.C4H9NO3.C3H5I3.C3H6I2/c1-14-11(13)9-7-15-10(12-9)8-5-3-2-4-6-8;12-6-9-7-13-10(11-9)8-4-2-1-3-5-8;1-3-4-5(2)6;1-8-4(7)3(5)2-6;1-2-3(4,5)6;1-2-3(4)5/h2-6,9H,7H2,1H3;1-5,9,12H,6-7H2;5-6H,3-4H2,1-2H3;3,6H,2,5H2,1H3;2H2,1H3;3H,2H2,1H3
InChIKeyNOWSERRVVMFZBE-UHFFFAOYSA-N
MW1307.36 g/mol
LogP7.42
Rot. Bonds10

About 1,1-diiodopropane;methyl 2-amino-3-hydroxypropanoate;methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;pentan-2-ol;(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol;1,1,1-triiodopropane

1,1-diiodopropane;methyl 2-amino-3-hydroxypropanoate;methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;pentan-2-ol;(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol;1,1,1-triiodopropane (PubChem CID 123317565) has the molecular formula C36H54I5N3O9 and a molecular weight of 1307.36 g/mol. Its IUPAC name is 1,1-diiodopropane;methyl 2-amino-3-hydroxypropanoate;methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;pentan-2-ol;(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol;1,1,1-triiodopropane.

Molecular Properties

Compound Name1,1-diiodopropane;methyl 2-amino-3-hydroxypropanoate;methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;pentan-2-ol;(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol;1,1,1-triiodopropane
PubChem CID123317565
Molecular FormulaC36H54I5N3O9
Molecular Weight1307.36 g/mol
Exact Mass1306.91
IUPAC Name1,1-diiodopropane;methyl 2-amino-3-hydroxypropanoate;methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;pentan-2-ol;(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol;1,1,1-triiodopropane
SMILESCCC(I)(I)I.CCC(I)I.CCCC(C)O.COC(=O)C(N)CO.COC(=O)C1COC(c2ccccc2)=N1.OCC1COC(c2ccccc2)=N1
InChIInChI=1S/C11H11NO3.C10H11NO2.C5H12O.C4H9NO3.C3H5I3.C3H6I2/c1-14-11(13)9-7-15-10(12-9)8-5-3-2-4-6-8;12-6-9-7-13-10(11-9)8-4-2-1-3-5-8;1-3-4-5(2)6;1-8-4(7)3(5)2-6;1-2-3(4,5)6;1-2-3(4)5/h2-6,9H,7H2,1H3;1-5,9,12H,6-7H2;5-6H,3-4H2,1-2H3;3,6H,2,5H2,1H3;2H2,1H3;3H,2H2,1H3
InChIKeyNOWSERRVVMFZBE-UHFFFAOYSA-N
XLogP7.42
TPSA182.49 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.36
LogP ≤ 57.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1,1-diiodopropane;methyl 2-amino-3-hydroxypropanoate;methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;pentan-2-ol;(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol;1,1,1-triiodopropane with MolForge

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Related Compounds

benzyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201142
sodium;hydride;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol;(3R)-1-[[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]decan-3-ol;(4S)-undecan-4-ol
CID 159317676
methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate
CID 10706789
N-[1-[[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]decan-3-yl]acetamide
CID 59968039
methyl (4R)-2-(4-fluoro-3-propylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11140021
(4S)-4-(2-methylpropyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 66998047
methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol
CID 174808720
benzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201338
methyl 2-(2-chloro-6-methyl-4-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 88958837
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
methyl 2-[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 57303761
methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate
CID 113292622

Frequently Asked Questions

What is the IUPAC name of 1,1-diiodopropane;methyl 2-amino-3-hydroxypropanoate;methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;pentan-2-ol;(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol;1,1,1-triiodopropane?
The IUPAC name of 1,1-diiodopropane;methyl 2-amino-3-hydroxypropanoate;methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;pentan-2-ol;(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol;1,1,1-triiodopropane (CID 123317565) is 1,1-diiodopropane;methyl 2-amino-3-hydroxypropanoate;methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;pentan-2-ol;(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol;1,1,1-triiodopropane.
What is the SMILES notation for 1,1-diiodopropane;methyl 2-amino-3-hydroxypropanoate;methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;pentan-2-ol;(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol;1,1,1-triiodopropane?
The canonical SMILES for 1,1-diiodopropane;methyl 2-amino-3-hydroxypropanoate;methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;pentan-2-ol;(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol;1,1,1-triiodopropane is CCC(I)(I)I.CCC(I)I.CCCC(C)O.COC(=O)C(N)CO.COC(=O)C1COC(c2ccccc2)=N1.OCC1COC(c2ccccc2)=N1.
What is the InChIKey of 1,1-diiodopropane;methyl 2-amino-3-hydroxypropanoate;methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;pentan-2-ol;(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol;1,1,1-triiodopropane?
The InChIKey is NOWSERRVVMFZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3.C10H11NO2.C5H12O.C4H9NO3.C3H5I3.C3H6I2/c1-14-11(13)9-7-15-10(12-9)8-5-3-2-4-6-8;12-6-9-7-13-10(11-9)8-4-2-1-3-5-8;1-3-4-5(2)6;1-8-4(7)3(5)2-6;1-2-3(4,5)6;1-2-3(4)5/h2-6,9H,7H2,1H3;1-5,9,12H,6-7H2;5-6H,3-4H2,1-2H3;3,6H,2,5H2,1H3;2H2,1H3;3H,2H2,1H3.
What are the key properties of 1,1-diiodopropane;methyl 2-amino-3-hydroxypropanoate;methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;pentan-2-ol;(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol;1,1,1-triiodopropane?
1,1-diiodopropane;methyl 2-amino-3-hydroxypropanoate;methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;pentan-2-ol;(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol;1,1,1-triiodopropane has a molecular weight of 1307.36 g/mol, XLogP of 7.42, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diiodopropane;methyl 2-amino-3-hydroxypropanoate;methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;pentan-2-ol;(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol;1,1,1-triiodopropane is sourced from PubChem (CID 123317565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).