2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid

C15H18INO3 — CID 176798860

IUPAC2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid
SMILES[C-]#[N+]C(C)(C)OCCC(C)(C(=O)O)c1cccc(I)c1
InChIInChI=1S/C15H18INO3/c1-14(2,17-4)20-9-8-15(3,13(18)19)11-6-5-7-12(16)10-11/h5-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyDNRBRGWNNNQOLI-UHFFFAOYSA-N
MW387.22 g/mol
LogP3.70
Rot. Bonds6

About 2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid

2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid (PubChem CID 176798860) has the molecular formula C15H18INO3 and a molecular weight of 387.22 g/mol. Its IUPAC name is 2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid
PubChem CID176798860
Molecular FormulaC15H18INO3
Molecular Weight387.22 g/mol
Exact Mass387.03
IUPAC Name2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid
SMILES[C-]#[N+]C(C)(C)OCCC(C)(C(=O)O)c1cccc(I)c1
InChIInChI=1S/C15H18INO3/c1-14(2,17-4)20-9-8-15(3,13(18)19)11-6-5-7-12(16)10-11/h5-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyDNRBRGWNNNQOLI-UHFFFAOYSA-N
XLogP3.70
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid
CID 174251344
6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid
CID 174252401
(2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid
CID 171078820
2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid
CID 176852604
5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid
CID 171079641
benzyl N-[2-[3-(3-iodophenyl)-3-methyl-4-oxopentoxy]-2-methylpropyl]-N-methylcarbamate
CID 171078084
2-(3-hydroxyphenyl)-2-methylpentanoic acid
CID 150101497
[8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate
CID 171076997
5-amino-2-(3-methoxyphenyl)-2-methylpentanoic acid
CID 117049749
2-(3-cyanophenyl)-2-methylpentanedioic acid
CID 117050144
[1-(3-iodophenyl)-1-methoxypropyl] carbamate
CID 175407209
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid?
The IUPAC name of 2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid (CID 176798860) is 2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid.
What is the SMILES notation for 2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid?
The canonical SMILES for 2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid is [C-]#[N+]C(C)(C)OCCC(C)(C(=O)O)c1cccc(I)c1.
What is the InChIKey of 2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid?
The InChIKey is DNRBRGWNNNQOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO3/c1-14(2,17-4)20-9-8-15(3,13(18)19)11-6-5-7-12(16)10-11/h5-7,10H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid?
2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid has a molecular weight of 387.22 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid is sourced from PubChem (CID 176798860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).