2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid

C18H16I2N2O4 — CID 90815896

IUPAC2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid
SMILESCC(Nc1ccc(C#N)cc1)(C(=O)O)c1cc(I)cc(I)c1OCCO
InChIInChI=1S/C18H16I2N2O4/c1-18(17(24)25,22-13-4-2-11(10-21)3-5-13)14-8-12(19)9-15(20)16(14)26-7-6-23/h2-5,8-9,22-23H,6-7H2,1H3,(H,24,25)
InChIKeyHRQZGWKTAXIQKD-UHFFFAOYSA-N
MW578.14 g/mol
LogP3.55
Rot. Bonds7

About 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid

2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid (PubChem CID 90815896) has the molecular formula C18H16I2N2O4 and a molecular weight of 578.14 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid
PubChem CID90815896
Molecular FormulaC18H16I2N2O4
Molecular Weight578.14 g/mol
Exact Mass577.92
IUPAC Name2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid
SMILESCC(Nc1ccc(C#N)cc1)(C(=O)O)c1cc(I)cc(I)c1OCCO
InChIInChI=1S/C18H16I2N2O4/c1-18(17(24)25,22-13-4-2-11(10-21)3-5-13)14-8-12(19)9-15(20)16(14)26-7-6-23/h2-5,8-9,22-23H,6-7H2,1H3,(H,24,25)
InChIKeyHRQZGWKTAXIQKD-UHFFFAOYSA-N
XLogP3.55
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.14
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid
CID 57149041
2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid
CID 54414433
2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid
CID 54148408
2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid
CID 54054061
2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid
CID 54422770
2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid
CID 90761334
2-hydroxyethyl N-(4-cyanophenyl)carbamate
CID 79345947
2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate
CID 22039740
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid
CID 65265092
3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile
CID 63514562
2-(4-cyanophenyl)-2-hydroxypropanoic acid
CID 11513906

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid (CID 90815896) is 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid is CC(Nc1ccc(C#N)cc1)(C(=O)O)c1cc(I)cc(I)c1OCCO.
What is the InChIKey of 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid?
The InChIKey is HRQZGWKTAXIQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16I2N2O4/c1-18(17(24)25,22-13-4-2-11(10-21)3-5-13)14-8-12(19)9-15(20)16(14)26-7-6-23/h2-5,8-9,22-23H,6-7H2,1H3,(H,24,25).
What are the key properties of 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid?
2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid has a molecular weight of 578.14 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid is sourced from PubChem (CID 90815896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).