4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid

C46H43IN2O6 — CID 68617677

IUPAC4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid
SMILESCc1ccc(-c2nc(CI)c(-c3ccccc3)o2)cc1.Cc1ccc(-c2nc(COCCCOCc3cccc(C)c3C(=O)O)c(-c3ccccc3)o2)cc1
InChIInChI=1S/C29H29NO5.C17H14INO/c1-20-12-14-23(15-13-20)28-30-25(27(35-28)22-9-4-3-5-10-22)19-34-17-7-16-33-18-24-11-6-8-21(2)26(24)29(31)32;1-12-7-9-14(10-8-12)17-19-15(11-18)16(20-17)13-5-3-2-4-6-13/h3-6,8-15H,7,16-19H2,1-2H3,(H,31,32);2-10H,11H2,1H3
InChIKeyDPXFPPAZPLXDCE-UHFFFAOYSA-N
MW846.76 g/mol
LogP11.70
Rot. Bonds14

About 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid

4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid (PubChem CID 68617677) has the molecular formula C46H43IN2O6 and a molecular weight of 846.76 g/mol. Its IUPAC name is 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid.

Molecular Properties

Compound Name4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid
PubChem CID68617677
Molecular FormulaC46H43IN2O6
Molecular Weight846.76 g/mol
Exact Mass846.22
IUPAC Name4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid
SMILESCc1ccc(-c2nc(CI)c(-c3ccccc3)o2)cc1.Cc1ccc(-c2nc(COCCCOCc3cccc(C)c3C(=O)O)c(-c3ccccc3)o2)cc1
InChIInChI=1S/C29H29NO5.C17H14INO/c1-20-12-14-23(15-13-20)28-30-25(27(35-28)22-9-4-3-5-10-22)19-34-17-7-16-33-18-24-11-6-8-21(2)26(24)29(31)32;1-12-7-9-14(10-8-12)17-19-15(11-18)16(20-17)13-5-3-2-4-6-13/h3-6,8-15H,7,16-19H2,1-2H3,(H,31,32);2-10H,11H2,1H3
InChIKeyDPXFPPAZPLXDCE-UHFFFAOYSA-N
XLogP11.70
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.76
LogP ≤ 511.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid with MolForge

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Related Compounds

2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid
CID 11990434
4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole
CID 57434504
2-methyl-6-[3-[(2-phenyl-1,3-oxazol-5-yl)methoxy]propoxymethyl]benzoic acid
CID 20597862
2-methyl-6-[3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid
CID 11990407
2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
CID 59997883
6-[(2,5-diphenyl-1,3-oxazol-4-yl)methoxy]hexyl butanoate
CID 10112932
2-[[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 58781016
4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
CID 69344064
2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
CID 69208124
methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid
CID 157213046
2-[[(1R,3S)-3-[[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 59997895
2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid
CID 174451431

Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid?
The IUPAC name of 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid (CID 68617677) is 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid.
What is the SMILES notation for 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid?
The canonical SMILES for 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid is Cc1ccc(-c2nc(CI)c(-c3ccccc3)o2)cc1.Cc1ccc(-c2nc(COCCCOCc3cccc(C)c3C(=O)O)c(-c3ccccc3)o2)cc1.
What is the InChIKey of 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid?
The InChIKey is DPXFPPAZPLXDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO5.C17H14INO/c1-20-12-14-23(15-13-20)28-30-25(27(35-28)22-9-4-3-5-10-22)19-34-17-7-16-33-18-24-11-6-8-21(2)26(24)29(31)32;1-12-7-9-14(10-8-12)17-19-15(11-18)16(20-17)13-5-3-2-4-6-13/h3-6,8-15H,7,16-19H2,1-2H3,(H,31,32);2-10H,11H2,1H3.
What are the key properties of 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid?
4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid has a molecular weight of 846.76 g/mol, XLogP of 11.70, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid is sourced from PubChem (CID 68617677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).