2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid

C16H13IO4 — CID 23436218

IUPAC2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid
SMILESCOC(=O)c1cc(I)c(C(=O)O)cc1-c1ccccc1C
InChIInChI=1S/C16H13IO4/c1-9-5-3-4-6-10(9)11-7-13(15(18)19)14(17)8-12(11)16(20)21-2/h3-8H,1-2H3,(H,18,19)
InChIKeyIGLIOFBFPDXZHF-UHFFFAOYSA-N
MW396.18 g/mol
LogP3.75
Rot. Bonds3

About 2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid

2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid (PubChem CID 23436218) has the molecular formula C16H13IO4 and a molecular weight of 396.18 g/mol. Its IUPAC name is 2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid.

Molecular Properties

Compound Name2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid
PubChem CID23436218
Molecular FormulaC16H13IO4
Molecular Weight396.18 g/mol
Exact Mass395.99
IUPAC Name2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid
SMILESCOC(=O)c1cc(I)c(C(=O)O)cc1-c1ccccc1C
InChIInChI=1S/C16H13IO4/c1-9-5-3-4-6-10(9)11-7-13(15(18)19)14(17)8-12(11)16(20)21-2/h3-8H,1-2H3,(H,18,19)
InChIKeyIGLIOFBFPDXZHF-UHFFFAOYSA-N
XLogP3.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate
CID 54394913
methyl 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate
CID 20699914
methyl 4-cyano-2-(2-methylphenyl)benzoate
CID 11615778
3-(2-methylphenyl)naphthalene-2-carboxylic acid
CID 171127461
methyl 3-acetylazulene-1-carboxylate
CID 11241652
dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate
CID 174705944
4-chloro-2-(2-methylphenyl)benzoic acid
CID 53224862
2,3-dimethyl-5-(2-methylphenyl)terephthalic acid
CID 87134635
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid
CID 70270036
methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate
CID 57234308
methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid?
The IUPAC name of 2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid (CID 23436218) is 2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid.
What is the SMILES notation for 2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid?
The canonical SMILES for 2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid is COC(=O)c1cc(I)c(C(=O)O)cc1-c1ccccc1C.
What is the InChIKey of 2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid?
The InChIKey is IGLIOFBFPDXZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IO4/c1-9-5-3-4-6-10(9)11-7-13(15(18)19)14(17)8-12(11)16(20)21-2/h3-8H,1-2H3,(H,18,19).
What are the key properties of 2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid?
2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid has a molecular weight of 396.18 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid is sourced from PubChem (CID 23436218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).