3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile)

C56H40Cl4N12O11 — CID 157209068

IUPAC3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile)
SMILESC=CCc1ncn(-c2ccc(C#N)c(Cl)c2)c1C(=O)O.N#Cc1ccc(-n2cnc3c2C(=O)OC(CO)C3)cc1Cl.N#Cc1ccc(-n2cnc3c2C(=O)OC(CO)C3)cc1Cl.N#Cc1ccc(-n2cnc3c2C(=O)OC(CO)C3)cc1Cl
InChIInChI=1S/3C14H10ClN3O3.C14H10ClN3O2/c3*15-11-3-9(2-1-8(11)5-16)18-7-17-12-4-10(6-19)21-14(20)13(12)18;1-2-3-12-13(14(19)20)18(8-17-12)10-5-4-9(7-16)11(15)6-10/h3*1-3,7,10,19H,4,6H2;2,4-6,8H,1,3H2,(H,19,20)
InChIKeyARRLHLZSEGJMFD-UHFFFAOYSA-N
MW1198.82 g/mol
LogP7.24
Rot. Bonds10

About 3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile)

3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile) (PubChem CID 157209068) has the molecular formula C56H40Cl4N12O11 and a molecular weight of 1198.82 g/mol. Its IUPAC name is 3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile).

Molecular Properties

Compound Name3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile)
PubChem CID157209068
Molecular FormulaC56H40Cl4N12O11
Molecular Weight1198.82 g/mol
Exact Mass1196.17
IUPAC Name3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile)
SMILESC=CCc1ncn(-c2ccc(C#N)c(Cl)c2)c1C(=O)O.N#Cc1ccc(-n2cnc3c2C(=O)OC(CO)C3)cc1Cl.N#Cc1ccc(-n2cnc3c2C(=O)OC(CO)C3)cc1Cl.N#Cc1ccc(-n2cnc3c2C(=O)OC(CO)C3)cc1Cl
InChIInChI=1S/3C14H10ClN3O3.C14H10ClN3O2/c3*15-11-3-9(2-1-8(11)5-16)18-7-17-12-4-10(6-19)21-14(20)13(12)18;1-2-3-12-13(14(19)20)18(8-17-12)10-5-4-9(7-16)11(15)6-10/h3*1-3,7,10,19H,4,6H2;2,4-6,8H,1,3H2,(H,19,20)
InChIKeyARRLHLZSEGJMFD-UHFFFAOYSA-N
XLogP7.24
TPSA343.33 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.82
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile)?
The IUPAC name of 3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile) (CID 157209068) is 3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile).
What is the SMILES notation for 3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile)?
The canonical SMILES for 3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile) is C=CCc1ncn(-c2ccc(C#N)c(Cl)c2)c1C(=O)O.N#Cc1ccc(-n2cnc3c2C(=O)OC(CO)C3)cc1Cl.N#Cc1ccc(-n2cnc3c2C(=O)OC(CO)C3)cc1Cl.N#Cc1ccc(-n2cnc3c2C(=O)OC(CO)C3)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile)?
The InChIKey is ARRLHLZSEGJMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H10ClN3O3.C14H10ClN3O2/c3*15-11-3-9(2-1-8(11)5-16)18-7-17-12-4-10(6-19)21-14(20)13(12)18;1-2-3-12-13(14(19)20)18(8-17-12)10-5-4-9(7-16)11(15)6-10/h3*1-3,7,10,19H,4,6H2;2,4-6,8H,1,3H2,(H,19,20).
What are the key properties of 3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile)?
3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile) has a molecular weight of 1198.82 g/mol, XLogP of 7.24, 10 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile) is sourced from PubChem (CID 157209068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).