methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate

C15H10INO3 — CID 91681322

IUPACmethyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(-c3cccc(I)c3)nc2c1
InChIInChI=1S/C15H10INO3/c1-19-15(18)10-5-6-13-12(8-10)17-14(20-13)9-3-2-4-11(16)7-9/h2-8H,1H3
InChIKeyAIVLOHIYSAYCDU-UHFFFAOYSA-N
MW379.15 g/mol
LogP3.89
Rot. Bonds2

About methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate

methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate (PubChem CID 91681322) has the molecular formula C15H10INO3 and a molecular weight of 379.15 g/mol. Its IUPAC name is methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
PubChem CID91681322
Molecular FormulaC15H10INO3
Molecular Weight379.15 g/mol
Exact Mass378.97
IUPAC Namemethyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(-c3cccc(I)c3)nc2c1
InChIInChI=1S/C15H10INO3/c1-19-15(18)10-5-6-13-12(8-10)17-14(20-13)9-3-2-4-11(16)7-9/h2-8H,1H3
InChIKeyAIVLOHIYSAYCDU-UHFFFAOYSA-N
XLogP3.89
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.15
LogP ≤ 53.89
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

methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
methyl 2-(5-oxo-3-phenyl-2H-furan-4-yl)-1,3-benzoxazole-5-carboxylate
CID 19733610
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
CID 3095595
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2297835
2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 168521686
methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate
CID 67279845
prop-2-enyl 2-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 91681366
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]pentanamide
CID 23964998
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide
CID 43913326
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 43913624

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate (CID 91681322) is methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(-c3cccc(I)c3)nc2c1.
What is the InChIKey of methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is AIVLOHIYSAYCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10INO3/c1-19-15(18)10-5-6-13-12(8-10)17-14(20-13)9-3-2-4-11(16)7-9/h2-8H,1H3.
What are the key properties of methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate?
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 379.15 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 91681322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).