3-(4-chlorophenyl)-5-iodobenzoic acid

C13H8ClIO2 — CID 126572744

IUPAC3-(4-chlorophenyl)-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)cc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C13H8ClIO2/c14-11-3-1-8(2-4-11)9-5-10(13(16)17)7-12(15)6-9/h1-7H,(H,16,17)
InChIKeyNNBCDWIQJWYVER-UHFFFAOYSA-N
MW358.56 g/mol
LogP4.31
Rot. Bonds2

About 3-(4-chlorophenyl)-5-iodobenzoic acid

3-(4-chlorophenyl)-5-iodobenzoic acid (PubChem CID 126572744) has the molecular formula C13H8ClIO2 and a molecular weight of 358.56 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-iodobenzoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-iodobenzoic acid
PubChem CID126572744
Molecular FormulaC13H8ClIO2
Molecular Weight358.56 g/mol
Exact Mass357.93
IUPAC Name3-(4-chlorophenyl)-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)cc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C13H8ClIO2/c14-11-3-1-8(2-4-11)9-5-10(13(16)17)7-12(15)6-9/h1-7H,(H,16,17)
InChIKeyNNBCDWIQJWYVER-UHFFFAOYSA-N
XLogP4.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 54.31
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

3-(4-chlorophenyl)benzoic acid
CID 2757419
3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid
CID 171382807
2-chloro-6-(4-chlorophenyl)pyridine-4-carboxylic acid
CID 79020635
5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid
CID 53228361
4-(4-chlorophenyl)benzoyl iodide
CID 90184448
4-chloro(13C)benzoic acid
CID 66995527
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703
5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid
CID 71093182
2-(4-chlorophenyl)-6-oxo-1H-pyridine-4-carboxylic acid
CID 79021284
cesium;4-chlorobenzoic acid;fluoride
CID 175696882
4-chlorobenzoic acid;molecular hydrogen
CID 175545154

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-iodobenzoic acid?
The IUPAC name of 3-(4-chlorophenyl)-5-iodobenzoic acid (CID 126572744) is 3-(4-chlorophenyl)-5-iodobenzoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-5-iodobenzoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-5-iodobenzoic acid is O=C(O)c1cc(I)cc(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-5-iodobenzoic acid?
The InChIKey is NNBCDWIQJWYVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClIO2/c14-11-3-1-8(2-4-11)9-5-10(13(16)17)7-12(15)6-9/h1-7H,(H,16,17).
What are the key properties of 3-(4-chlorophenyl)-5-iodobenzoic acid?
3-(4-chlorophenyl)-5-iodobenzoic acid has a molecular weight of 358.56 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-iodobenzoic acid is sourced from PubChem (CID 126572744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).