methyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate

C23H17Cl2I2NO4 — CID 169443507

IUPACmethyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)c1cc(C)c(NC(=O)c2cc(I)cc(I)c2O)cc1Cl
InChIInChI=1S/C23H17Cl2I2NO4/c1-11-7-15(20(23(31)32-2)12-3-5-13(24)6-4-12)17(25)10-19(11)28-22(30)16-8-14(26)9-18(27)21(16)29/h3-10,20,29H,1-2H3,(H,28,30)
InChIKeyHNHUJXLFEICJDH-UHFFFAOYSA-N
MW696.11 g/mol
LogP6.77
Rot. Bonds5

About methyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate

methyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate (PubChem CID 169443507) has the molecular formula C23H17Cl2I2NO4 and a molecular weight of 696.11 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate
PubChem CID169443507
Molecular FormulaC23H17Cl2I2NO4
Molecular Weight696.11 g/mol
Exact Mass694.86
IUPAC Namemethyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)c1cc(C)c(NC(=O)c2cc(I)cc(I)c2O)cc1Cl
InChIInChI=1S/C23H17Cl2I2NO4/c1-11-7-15(20(23(31)32-2)12-3-5-13(24)6-4-12)17(25)10-19(11)28-22(30)16-8-14(26)9-18(27)21(16)29/h3-10,20,29H,1-2H3,(H,28,30)
InChIKeyHNHUJXLFEICJDH-UHFFFAOYSA-N
XLogP6.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.11
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide
CID 169433203
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
2-hydroxy-3,5-diiodo-N-methoxybenzamide
CID 60717158
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate?
The IUPAC name of methyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate (CID 169443507) is methyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate.
What is the SMILES notation for methyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate?
The canonical SMILES for methyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate is COC(=O)C(c1ccc(Cl)cc1)c1cc(C)c(NC(=O)c2cc(I)cc(I)c2O)cc1Cl.
What is the InChIKey of methyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate?
The InChIKey is HNHUJXLFEICJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2I2NO4/c1-11-7-15(20(23(31)32-2)12-3-5-13(24)6-4-12)17(25)10-19(11)28-22(30)16-8-14(26)9-18(27)21(16)29/h3-10,20,29H,1-2H3,(H,28,30).
What are the key properties of methyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate?
methyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate has a molecular weight of 696.11 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate is sourced from PubChem (CID 169443507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).