2-iodo-4-(4-methoxyphenyl)-3-methylbenzoic acid

C15H13IO3 — CID 67513118

IUPAC2-iodo-4-(4-methoxyphenyl)-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)c(I)c2C)cc1
InChIInChI=1S/C15H13IO3/c1-9-12(7-8-13(14(9)16)15(17)18)10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H,17,18)
InChIKeyWEXOISMCWQKODY-UHFFFAOYSA-N
MW368.17 g/mol
LogP3.97
Rot. Bonds3

About 2-iodo-4-(4-methoxyphenyl)-3-methylbenzoic acid

2-iodo-4-(4-methoxyphenyl)-3-methylbenzoic acid (PubChem CID 67513118) has the molecular formula C15H13IO3 and a molecular weight of 368.17 g/mol. Its IUPAC name is 2-iodo-4-(4-methoxyphenyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-iodo-4-(4-methoxyphenyl)-3-methylbenzoic acid
PubChem CID67513118
Molecular FormulaC15H13IO3
Molecular Weight368.17 g/mol
Exact Mass367.99
IUPAC Name2-iodo-4-(4-methoxyphenyl)-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)c(I)c2C)cc1
InChIInChI=1S/C15H13IO3/c1-9-12(7-8-13(14(9)16)15(17)18)10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H,17,18)
InChIKeyWEXOISMCWQKODY-UHFFFAOYSA-N
XLogP3.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-(4-methoxyphenyl)-3-methylbenzoic acid?
The IUPAC name of 2-iodo-4-(4-methoxyphenyl)-3-methylbenzoic acid (CID 67513118) is 2-iodo-4-(4-methoxyphenyl)-3-methylbenzoic acid.
What is the SMILES notation for 2-iodo-4-(4-methoxyphenyl)-3-methylbenzoic acid?
The canonical SMILES for 2-iodo-4-(4-methoxyphenyl)-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)c(I)c2C)cc1.
What is the InChIKey of 2-iodo-4-(4-methoxyphenyl)-3-methylbenzoic acid?
The InChIKey is WEXOISMCWQKODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IO3/c1-9-12(7-8-13(14(9)16)15(17)18)10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H,17,18).
What are the key properties of 2-iodo-4-(4-methoxyphenyl)-3-methylbenzoic acid?
2-iodo-4-(4-methoxyphenyl)-3-methylbenzoic acid has a molecular weight of 368.17 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-(4-methoxyphenyl)-3-methylbenzoic acid is sourced from PubChem (CID 67513118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).