methyl 3-(4-iodophenyl)-3-phenylpropanoate

C16H15IO2 — CID 23729956

IUPACmethyl 3-(4-iodophenyl)-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1ccc(I)cc1
InChIInChI=1S/C16H15IO2/c1-19-16(18)11-15(12-5-3-2-4-6-12)13-7-9-14(17)10-8-13/h2-10,15H,11H2,1H3
InChIKeyIPADSLPHROOIHB-UHFFFAOYSA-N
MW366.20 g/mol
LogP3.99
Rot. Bonds4

About methyl 3-(4-iodophenyl)-3-phenylpropanoate

methyl 3-(4-iodophenyl)-3-phenylpropanoate (PubChem CID 23729956) has the molecular formula C16H15IO2 and a molecular weight of 366.20 g/mol. Its IUPAC name is methyl 3-(4-iodophenyl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-iodophenyl)-3-phenylpropanoate
PubChem CID23729956
Molecular FormulaC16H15IO2
Molecular Weight366.20 g/mol
Exact Mass366.01
IUPAC Namemethyl 3-(4-iodophenyl)-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1ccc(I)cc1
InChIInChI=1S/C16H15IO2/c1-19-16(18)11-15(12-5-3-2-4-6-12)13-7-9-14(17)10-8-13/h2-10,15H,11H2,1H3
InChIKeyIPADSLPHROOIHB-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
methyl 3-(3,5-difluorophenyl)-3-phenylpropanoate
CID 175534287
methyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate
CID 68861696
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
methyl (3S)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375267
methyl (3R)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375266
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl 3-phenyl-3-(pyridin-2-ylmethylamino)propanoate
CID 139997097
ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate
CID 101466485

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-iodophenyl)-3-phenylpropanoate?
The IUPAC name of methyl 3-(4-iodophenyl)-3-phenylpropanoate (CID 23729956) is methyl 3-(4-iodophenyl)-3-phenylpropanoate.
What is the SMILES notation for methyl 3-(4-iodophenyl)-3-phenylpropanoate?
The canonical SMILES for methyl 3-(4-iodophenyl)-3-phenylpropanoate is COC(=O)CC(c1ccccc1)c1ccc(I)cc1.
What is the InChIKey of methyl 3-(4-iodophenyl)-3-phenylpropanoate?
The InChIKey is IPADSLPHROOIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IO2/c1-19-16(18)11-15(12-5-3-2-4-6-12)13-7-9-14(17)10-8-13/h2-10,15H,11H2,1H3.
What are the key properties of methyl 3-(4-iodophenyl)-3-phenylpropanoate?
methyl 3-(4-iodophenyl)-3-phenylpropanoate has a molecular weight of 366.20 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-iodophenyl)-3-phenylpropanoate is sourced from PubChem (CID 23729956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).