methyl 2-[4-(iodomethyl)phenyl]propanoate

C11H13IO2 — CID 142631167

IUPACmethyl 2-[4-(iodomethyl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(CI)cc1
InChIInChI=1S/C11H13IO2/c1-8(11(13)14-2)10-5-3-9(7-12)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyQRKFFQUBQQRKNU-UHFFFAOYSA-N
MW304.13 g/mol
LogP2.90
Rot. Bonds3

About methyl 2-[4-(iodomethyl)phenyl]propanoate

methyl 2-[4-(iodomethyl)phenyl]propanoate (PubChem CID 142631167) has the molecular formula C11H13IO2 and a molecular weight of 304.13 g/mol. Its IUPAC name is methyl 2-[4-(iodomethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(iodomethyl)phenyl]propanoate
PubChem CID142631167
Molecular FormulaC11H13IO2
Molecular Weight304.13 g/mol
Exact Mass304.00
IUPAC Namemethyl 2-[4-(iodomethyl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(CI)cc1
InChIInChI=1S/C11H13IO2/c1-8(11(13)14-2)10-5-3-9(7-12)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyQRKFFQUBQQRKNU-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.90
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 (2S)-2-[4-(4-iodobutyl)phenyl]propanoate
CID 129385998
methyl 2-(4-propylphenyl)propanoate
CID 62801402
methyl 2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoate
CID 25020809
methyl 2-(4-aminophenyl)propanoate
CID 3016109
methyl (2R)-2-[4-(4-hydroxybutyl)phenyl]propanoate
CID 129363390
methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate
CID 163571659
methyl 2-[4-(propylaminomethyl)phenyl]propanoate
CID 143449140
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate
CID 605628
methyl 2-[4-(2-methylpropoxy)phenyl]propanoate
CID 135079153
methyl 2-[4-(carbamoylamino)phenyl]propanoate
CID 67303594
methyl 2-[4-(2-hydroxypropoxy)phenyl]propanoate
CID 139911211

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(iodomethyl)phenyl]propanoate?
The IUPAC name of methyl 2-[4-(iodomethyl)phenyl]propanoate (CID 142631167) is methyl 2-[4-(iodomethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-(iodomethyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[4-(iodomethyl)phenyl]propanoate is COC(=O)C(C)c1ccc(CI)cc1.
What is the InChIKey of methyl 2-[4-(iodomethyl)phenyl]propanoate?
The InChIKey is QRKFFQUBQQRKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO2/c1-8(11(13)14-2)10-5-3-9(7-12)4-6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 2-[4-(iodomethyl)phenyl]propanoate?
methyl 2-[4-(iodomethyl)phenyl]propanoate has a molecular weight of 304.13 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(iodomethyl)phenyl]propanoate is sourced from PubChem (CID 142631167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).