tert-butyl 3-[4-(4-chlorophenoxy)-5-fluoro-2-iodophenyl]-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C26H32ClFINO5 — CID 177062591

IUPACtert-butyl 3-[4-(4-chlorophenoxy)-5-fluoro-2-iodophenyl]-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCN(C(=O)OC(C)(C)C)C(C)(Cc1cc(F)c(Oc2ccc(Cl)cc2)cc1I)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32ClFINO5/c1-24(2,3)34-22(31)26(7,30(8)23(32)35-25(4,5)6)15-16-13-19(28)21(14-20(16)29)33-18-11-9-17(27)10-12-18/h9-14H,15H2,1-8H3
InChIKeyDCDZJOSRNCJXKO-UHFFFAOYSA-N
MW619.90 g/mol
LogP7.39
Rot. Bonds6

About tert-butyl 3-[4-(4-chlorophenoxy)-5-fluoro-2-iodophenyl]-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

tert-butyl 3-[4-(4-chlorophenoxy)-5-fluoro-2-iodophenyl]-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 177062591) has the molecular formula C26H32ClFINO5 and a molecular weight of 619.90 g/mol. Its IUPAC name is tert-butyl 3-[4-(4-chlorophenoxy)-5-fluoro-2-iodophenyl]-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4-chlorophenoxy)-5-fluoro-2-iodophenyl]-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID177062591
Molecular FormulaC26H32ClFINO5
Molecular Weight619.90 g/mol
Exact Mass619.10
IUPAC Nametert-butyl 3-[4-(4-chlorophenoxy)-5-fluoro-2-iodophenyl]-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCN(C(=O)OC(C)(C)C)C(C)(Cc1cc(F)c(Oc2ccc(Cl)cc2)cc1I)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32ClFINO5/c1-24(2,3)34-22(31)26(7,30(8)23(32)35-25(4,5)6)15-16-13-19(28)21(14-20(16)29)33-18-11-9-17(27)10-12-18/h9-14H,15H2,1-8H3
InChIKeyDCDZJOSRNCJXKO-UHFFFAOYSA-N
XLogP7.39
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.90
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-chlorophenoxy)-5-fluoro-2-iodophenyl]methanol
CID 177062619
tert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate
CID 123353156
methyl 2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 77265757
tert-butyl N-bromo-N-(4-chlorophenyl)carbamate
CID 87186979
tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate
CID 67775169
tert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate
CID 108885424
2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 103879018
potassium;4-aminophenol;2-chloro-5-fluoro-4-iodopyridine;4-[(2-chloro-5-fluoro-4-pyridinyl)oxy]aniline;2-methylpropan-2-olate
CID 160806451
ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139916747
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate
CID 15433370
tert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 129087280
tert-butyl N-[2-(4-bromo-3-fluorophenoxy)ethyl]-N-methylcarbamate
CID 139317833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(4-chlorophenoxy)-5-fluoro-2-iodophenyl]-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[4-(4-chlorophenoxy)-5-fluoro-2-iodophenyl]-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 177062591) is tert-butyl 3-[4-(4-chlorophenoxy)-5-fluoro-2-iodophenyl]-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[4-(4-chlorophenoxy)-5-fluoro-2-iodophenyl]-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[4-(4-chlorophenoxy)-5-fluoro-2-iodophenyl]-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CN(C(=O)OC(C)(C)C)C(C)(Cc1cc(F)c(Oc2ccc(Cl)cc2)cc1I)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[4-(4-chlorophenoxy)-5-fluoro-2-iodophenyl]-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is DCDZJOSRNCJXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFINO5/c1-24(2,3)34-22(31)26(7,30(8)23(32)35-25(4,5)6)15-16-13-19(28)21(14-20(16)29)33-18-11-9-17(27)10-12-18/h9-14H,15H2,1-8H3.
What are the key properties of tert-butyl 3-[4-(4-chlorophenoxy)-5-fluoro-2-iodophenyl]-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
tert-butyl 3-[4-(4-chlorophenoxy)-5-fluoro-2-iodophenyl]-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 619.90 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(4-chlorophenoxy)-5-fluoro-2-iodophenyl]-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 177062591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).