2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid

C17H17IO2 — CID 65477849

IUPAC2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1CC(Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C17H17IO2/c1-12-4-2-3-5-14(12)11-15(17(19)20)10-13-6-8-16(18)9-7-13/h2-9,15H,10-11H2,1H3,(H,19,20)
InChIKeyXLTIAPFEWDNMQS-UHFFFAOYSA-N
MW380.23 g/mol
LogP4.09
Rot. Bonds5

About 2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid

2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid (PubChem CID 65477849) has the molecular formula C17H17IO2 and a molecular weight of 380.23 g/mol. Its IUPAC name is 2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid
PubChem CID65477849
Molecular FormulaC17H17IO2
Molecular Weight380.23 g/mol
Exact Mass380.03
IUPAC Name2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1CC(Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C17H17IO2/c1-12-4-2-3-5-14(12)11-15(17(19)20)10-13-6-8-16(18)9-7-13/h2-9,15H,10-11H2,1H3,(H,19,20)
InChIKeyXLTIAPFEWDNMQS-UHFFFAOYSA-N
XLogP4.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793492
2-[(4-fluorophenyl)methyl]-3-(4-iodophenyl)propanoic acid
CID 65477236
2-(hydroxymethyl)-3-(2-methylphenyl)propanoic acid
CID 22418915
2-[(2-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
CID 79418162
2-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60793481
1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene
CID 66041139
4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid
CID 79419142
2-[(2-methylphenyl)methyl]-3-pyridin-2-ylpropanoic acid
CID 79418895
5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid
CID 81113888
2-[(2-methylphenyl)methyl]hex-4-enoic acid
CID 79421153
1-iodo-4-[(2-methylphenyl)methyl]benzene
CID 67085401
2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 106865391

Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid (CID 65477849) is 2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1CC(Cc1ccc(I)cc1)C(=O)O.
What is the InChIKey of 2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid?
The InChIKey is XLTIAPFEWDNMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IO2/c1-12-4-2-3-5-14(12)11-15(17(19)20)10-13-6-8-16(18)9-7-13/h2-9,15H,10-11H2,1H3,(H,19,20).
What are the key properties of 2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid?
2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid has a molecular weight of 380.23 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 65477849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).