tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate

C24H29IO4 — CID 176852582

IUPACtert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate
SMILESCC(C)(C)OC(=O)C(C)(CCC(=O)COCc1ccccc1)c1cccc(I)c1
InChIInChI=1S/C24H29IO4/c1-23(2,3)29-22(27)24(4,19-11-8-12-20(25)15-19)14-13-21(26)17-28-16-18-9-6-5-7-10-18/h5-12,15H,13-14,16-17H2,1-4H3
InChIKeyWOIVYMDZJDZXED-UHFFFAOYSA-N
MW508.40 g/mol
LogP5.46
Rot. Bonds9

About tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate

tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate (PubChem CID 176852582) has the molecular formula C24H29IO4 and a molecular weight of 508.40 g/mol. Its IUPAC name is tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate
PubChem CID176852582
Molecular FormulaC24H29IO4
Molecular Weight508.40 g/mol
Exact Mass508.11
IUPAC Nametert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate
SMILESCC(C)(C)OC(=O)C(C)(CCC(=O)COCc1ccccc1)c1cccc(I)c1
InChIInChI=1S/C24H29IO4/c1-23(2,3)29-22(27)24(4,19-11-8-12-20(25)15-19)14-13-21(26)17-28-16-18-9-6-5-7-10-18/h5-12,15H,13-14,16-17H2,1-4H3
InChIKeyWOIVYMDZJDZXED-UHFFFAOYSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.40
LogP ≤ 55.46
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 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate
CID 171079797
5,5-dimethyl-1-phenylmethoxyhexan-2-one
CID 131052640
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate
CID 176798952
tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate
CID 171077016
benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate
CID 171078353
benzyl N-[2-[3-(3-iodophenyl)-3-methyl-4-oxopentoxy]-2-methylpropyl]-N-methylcarbamate
CID 171078084
2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid
CID 174251344
5-methoxy-1-phenylmethoxypentan-2-one
CID 130933829
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
CID 22557178
methyl (2R)-2-(3-methoxyphenyl)-2-methyl-3-phenylmethoxypropanoate
CID 11130824
methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate
CID 171076715

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate?
The IUPAC name of tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate (CID 176852582) is tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate.
What is the SMILES notation for tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate?
The canonical SMILES for tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate is CC(C)(C)OC(=O)C(C)(CCC(=O)COCc1ccccc1)c1cccc(I)c1.
What is the InChIKey of tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate?
The InChIKey is WOIVYMDZJDZXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29IO4/c1-23(2,3)29-22(27)24(4,19-11-8-12-20(25)15-19)14-13-21(26)17-28-16-18-9-6-5-7-10-18/h5-12,15H,13-14,16-17H2,1-4H3.
What are the key properties of tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate?
tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate has a molecular weight of 508.40 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate is sourced from PubChem (CID 176852582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).