methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate

C14H19IO2 — CID 163571659

IUPACmethyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(C(I)C(C)C)cc1
InChIInChI=1S/C14H19IO2/c1-9(2)13(15)12-7-5-11(6-8-12)10(3)14(16)17-4/h5-10,13H,1-4H3
InChIKeyFZVZABMIBYCQLU-UHFFFAOYSA-N
MW346.21 g/mol
LogP4.10
Rot. Bonds4

About methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate

methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate (PubChem CID 163571659) has the molecular formula C14H19IO2 and a molecular weight of 346.21 g/mol. Its IUPAC name is methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate
PubChem CID163571659
Molecular FormulaC14H19IO2
Molecular Weight346.21 g/mol
Exact Mass346.04
IUPAC Namemethyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(C(I)C(C)C)cc1
InChIInChI=1S/C14H19IO2/c1-9(2)13(15)12-7-5-11(6-8-12)10(3)14(16)17-4/h5-10,13H,1-4H3
InChIKeyFZVZABMIBYCQLU-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-aminophenyl)propanoate
CID 3016109
methyl 2-[4-(iodomethyl)phenyl]propanoate
CID 142631167
methyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate
CID 134840373
methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate
CID 605628
methyl 2-[4-(carbamoylamino)phenyl]propanoate
CID 67303594
methyl 2-(4-formamidophenyl)propanoate
CID 11356229
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
methyl 2-(4-propylphenyl)propanoate
CID 62801402
methyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate
CID 129385998
methyl 2-[4-(2-methylpropoxy)phenyl]propanoate
CID 135079153
methyl 2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoate
CID 25020809
methyl 2-[4-(2-hydroxypropoxy)phenyl]propanoate
CID 139911211

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate?
The IUPAC name of methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate (CID 163571659) is methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate is COC(=O)C(C)c1ccc(C(I)C(C)C)cc1.
What is the InChIKey of methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate?
The InChIKey is FZVZABMIBYCQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO2/c1-9(2)13(15)12-7-5-11(6-8-12)10(3)14(16)17-4/h5-10,13H,1-4H3.
What are the key properties of methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate?
methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate has a molecular weight of 346.21 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 163571659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).