2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate

C22H13Cl2I2N2O2- — CID 53338167

IUPAC2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1[O-]
InChIInChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)/p-1
InChIKeyJMPFSEBWVLAJKM-UHFFFAOYSA-M
MW662.07 g/mol
LogP6.49
Rot. Bonds4

About 2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate

2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate (PubChem CID 53338167) has the molecular formula C22H13Cl2I2N2O2- and a molecular weight of 662.07 g/mol. Its IUPAC name is 2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate.

Molecular Properties

Compound Name2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate
PubChem CID53338167
Molecular FormulaC22H13Cl2I2N2O2-
Molecular Weight662.07 g/mol
Exact Mass660.84
IUPAC Name2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1[O-]
InChIInChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)/p-1
InChIKeyJMPFSEBWVLAJKM-UHFFFAOYSA-M
XLogP6.49
TPSA75.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.07
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide
CID 163300787
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-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide
CID 4122185
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide
CID 17224971
N-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide
CID 169433203
3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide
CID 94830986
methyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate
CID 169443507
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-(4-chlorophenyl)sulfanylpropanamide
CID 17257531
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]methanesulfonamide
CID 17381718
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 2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate?
The IUPAC name of 2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate (CID 53338167) is 2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate.
What is the SMILES notation for 2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate?
The canonical SMILES for 2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1[O-].
What is the InChIKey of 2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate?
The InChIKey is JMPFSEBWVLAJKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)/p-1.
What are the key properties of 2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate?
2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate has a molecular weight of 662.07 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate is sourced from PubChem (CID 53338167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).