2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-(iodomethyl)-5-methylbenzene-1,3-dicarboxylic acid

C19H15Cl2IO6 — CID 175316930

IUPAC2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-(iodomethyl)-5-methylbenzene-1,3-dicarboxylic acid
SMILESCOC(=O)c1ccc(Cl)c(Cc2c(C(=O)O)cc(C)c(CI)c2C(=O)O)c1Cl
InChIInChI=1S/C19H15Cl2IO6/c1-8-5-11(17(23)24)10(15(18(25)26)13(8)7-22)6-12-14(20)4-3-9(16(12)21)19(27)28-2/h3-5H,6-7H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyONFUZKBAIUCUBZ-UHFFFAOYSA-N
MW537.13 g/mol
LogP5.01
Rot. Bonds6

About 2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-(iodomethyl)-5-methylbenzene-1,3-dicarboxylic acid

2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-(iodomethyl)-5-methylbenzene-1,3-dicarboxylic acid (PubChem CID 175316930) has the molecular formula C19H15Cl2IO6 and a molecular weight of 537.13 g/mol. Its IUPAC name is 2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-(iodomethyl)-5-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-(iodomethyl)-5-methylbenzene-1,3-dicarboxylic acid
PubChem CID175316930
Molecular FormulaC19H15Cl2IO6
Molecular Weight537.13 g/mol
Exact Mass535.93
IUPAC Name2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-(iodomethyl)-5-methylbenzene-1,3-dicarboxylic acid
SMILESCOC(=O)c1ccc(Cl)c(Cc2c(C(=O)O)cc(C)c(CI)c2C(=O)O)c1Cl
InChIInChI=1S/C19H15Cl2IO6/c1-8-5-11(17(23)24)10(15(18(25)26)13(8)7-22)6-12-14(20)4-3-9(16(12)21)19(27)28-2/h3-5H,6-7H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyONFUZKBAIUCUBZ-UHFFFAOYSA-N
XLogP5.01
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.13
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
methyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate
CID 57437280
methyl 2-chloro-4-hydroxy-3-methylbenzoate
CID 11820124
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
4-(4-chloro-3-methoxycarbonylphenyl)-2-hydroxybenzoic acid
CID 53228500
2,4-dichloro-3-[(1,4,6-trimethylbenzimidazol-2-yl)methyl]benzoic acid
CID 145203620
2,4-dichloro-3-propylbenzoic acid
CID 67726803
2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid
CID 163613859
4-(4-chloro-3-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53228513
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-(iodomethyl)-5-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-(iodomethyl)-5-methylbenzene-1,3-dicarboxylic acid (CID 175316930) is 2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-(iodomethyl)-5-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-(iodomethyl)-5-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-(iodomethyl)-5-methylbenzene-1,3-dicarboxylic acid is COC(=O)c1ccc(Cl)c(Cc2c(C(=O)O)cc(C)c(CI)c2C(=O)O)c1Cl.
What is the InChIKey of 2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-(iodomethyl)-5-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is ONFUZKBAIUCUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2IO6/c1-8-5-11(17(23)24)10(15(18(25)26)13(8)7-22)6-12-14(20)4-3-9(16(12)21)19(27)28-2/h3-5H,6-7H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-(iodomethyl)-5-methylbenzene-1,3-dicarboxylic acid?
2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-(iodomethyl)-5-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 537.13 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-(iodomethyl)-5-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 175316930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).