N-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide

C22H16Cl2I2N2O3 — CID 169433203

IUPACN-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide
SMILESCc1cc(C(C(N)=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
InChIInChI=1S/C22H16Cl2I2N2O3/c1-10-6-14(19(21(27)30)11-2-4-12(23)5-3-11)16(24)9-18(10)28-22(31)15-7-13(25)8-17(26)20(15)29/h2-9,19,29H,1H3,(H2,27,30)(H,28,31)
InChIKeyABAOHANPTJAASG-UHFFFAOYSA-N
MW681.09 g/mol
LogP6.09
Rot. Bonds5

About N-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide

N-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide (PubChem CID 169433203) has the molecular formula C22H16Cl2I2N2O3 and a molecular weight of 681.09 g/mol. Its IUPAC name is N-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide.

Molecular Properties

Compound NameN-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide
PubChem CID169433203
Molecular FormulaC22H16Cl2I2N2O3
Molecular Weight681.09 g/mol
Exact Mass679.86
IUPAC NameN-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide
SMILESCc1cc(C(C(N)=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
InChIInChI=1S/C22H16Cl2I2N2O3/c1-10-6-14(19(21(27)30)11-2-4-12(23)5-3-11)16(24)9-18(10)28-22(31)15-7-13(25)8-17(26)20(15)29/h2-9,19,29H,1H3,(H2,27,30)(H,28,31)
InChIKeyABAOHANPTJAASG-UHFFFAOYSA-N
XLogP6.09
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.09
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate
CID 169443507
2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate
CID 53338167
N-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide
CID 126963491
N-[2-(aminomethyl)-5-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxy-3,5-diiodobenzamide
CID 174944016
N-(5-chloro-2-fluorophenyl)-2-hydroxy-3,5-diiodobenzamide
CID 11998244
5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide
CID 163300787
N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide
CID 157249814
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide
CID 4122185
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide
CID 17224971
3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide
CID 94830986
2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide
CID 159045454
2-hydroxy-3,5-diiodo-N-(4-phenylphenyl)benzamide
CID 90645537

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide?
The IUPAC name of N-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide (CID 169433203) is N-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide.
What is the SMILES notation for N-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide?
The canonical SMILES for N-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide is Cc1cc(C(C(N)=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O.
What is the InChIKey of N-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide?
The InChIKey is ABAOHANPTJAASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2I2N2O3/c1-10-6-14(19(21(27)30)11-2-4-12(23)5-3-11)16(24)9-18(10)28-22(31)15-7-13(25)8-17(26)20(15)29/h2-9,19,29H,1H3,(H2,27,30)(H,28,31).
What are the key properties of N-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide?
N-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide has a molecular weight of 681.09 g/mol, XLogP of 6.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide is sourced from PubChem (CID 169433203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).