2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid

C16H13IO4 — CID 163613859

IUPAC2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid
SMILESCOC(=O)c1ccccc1-c1cccc(C(=O)O)c1CI
InChIInChI=1S/C16H13IO4/c1-21-16(20)13-6-3-2-5-10(13)11-7-4-8-12(15(18)19)14(11)9-17/h2-8H,9H2,1H3,(H,18,19)
InChIKeyHIHBXYGLYNWAFL-UHFFFAOYSA-N
MW396.18 g/mol
LogP3.77
Rot. Bonds4

About 2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid

2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid (PubChem CID 163613859) has the molecular formula C16H13IO4 and a molecular weight of 396.18 g/mol. Its IUPAC name is 2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid.

Molecular Properties

Compound Name2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid
PubChem CID163613859
Molecular FormulaC16H13IO4
Molecular Weight396.18 g/mol
Exact Mass395.99
IUPAC Name2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid
SMILESCOC(=O)c1ccccc1-c1cccc(C(=O)O)c1CI
InChIInChI=1S/C16H13IO4/c1-21-16(20)13-6-3-2-5-10(13)11-7-4-8-12(15(18)19)14(11)9-17/h2-8H,9H2,1H3,(H,18,19)
InChIKeyHIHBXYGLYNWAFL-UHFFFAOYSA-N
XLogP3.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
2-[(2-methoxycarbonylphenoxy)methyl]benzoic acid
CID 70197769
2-[3-(2-methoxycarbonylphenyl)phenyl]acetic acid
CID 70011966
methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate
CID 150947943
methyl 2-hydroxy-3-(2-phenylmethoxycarbonylphenyl)benzoate
CID 169094954
methyl 3-acetylazulene-1-carboxylate
CID 11241652
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid
CID 175740531

Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid?
The IUPAC name of 2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid (CID 163613859) is 2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid.
What is the SMILES notation for 2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid?
The canonical SMILES for 2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid is COC(=O)c1ccccc1-c1cccc(C(=O)O)c1CI.
What is the InChIKey of 2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid?
The InChIKey is HIHBXYGLYNWAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IO4/c1-21-16(20)13-6-3-2-5-10(13)11-7-4-8-12(15(18)19)14(11)9-17/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid?
2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid has a molecular weight of 396.18 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid is sourced from PubChem (CID 163613859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).