N-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide

C22H14Cl2I2N2O2 — CID 126963491

IUPACN-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide
SMILESCc1cc(C(C#N)c2ccccc2Cl)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
InChIInChI=1S/C22H14Cl2I2N2O2/c1-11-6-14(16(10-27)13-4-2-3-5-17(13)23)18(24)9-20(11)28-22(30)15-7-12(25)8-19(26)21(15)29/h2-9,16,29H,1H3,(H,28,30)
InChIKeyIZOATLSSZMYSHH-UHFFFAOYSA-N
MW663.08 g/mol
LogP7.12
Rot. Bonds4

About N-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide

N-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide (PubChem CID 126963491) has the molecular formula C22H14Cl2I2N2O2 and a molecular weight of 663.08 g/mol. Its IUPAC name is N-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide.

Molecular Properties

Compound NameN-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide
PubChem CID126963491
Molecular FormulaC22H14Cl2I2N2O2
Molecular Weight663.08 g/mol
Exact Mass661.85
IUPAC NameN-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide
SMILESCc1cc(C(C#N)c2ccccc2Cl)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
InChIInChI=1S/C22H14Cl2I2N2O2/c1-11-6-14(16(10-27)13-4-2-3-5-17(13)23)18(24)9-20(11)28-22(30)15-7-12(25)8-19(26)21(15)29/h2-9,16,29H,1H3,(H,28,30)
InChIKeyIZOATLSSZMYSHH-UHFFFAOYSA-N
XLogP7.12
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.08
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate
CID 53338167
N-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide
CID 169433203
methyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate
CID 169443507
N-[2-(aminomethyl)-5-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxy-3,5-diiodobenzamide
CID 174944016
N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide
CID 157249814
5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide
CID 163300787
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide
CID 17224971
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide
CID 4122185
2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide
CID 159045454
2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen
CID 160891337
N-(5-chloro-2-fluorophenyl)-2-hydroxy-3,5-diiodobenzamide
CID 11998244
3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide
CID 94830986

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide?
The IUPAC name of N-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide (CID 126963491) is N-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide.
What is the SMILES notation for N-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide?
The canonical SMILES for N-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide is Cc1cc(C(C#N)c2ccccc2Cl)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O.
What is the InChIKey of N-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide?
The InChIKey is IZOATLSSZMYSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2I2N2O2/c1-11-6-14(16(10-27)13-4-2-3-5-17(13)23)18(24)9-20(11)28-22(30)15-7-12(25)8-19(26)21(15)29/h2-9,16,29H,1H3,(H,28,30).
What are the key properties of N-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide?
N-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide has a molecular weight of 663.08 g/mol, XLogP of 7.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide is sourced from PubChem (CID 126963491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).