(E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid

C26H28N2O4 — CID 57494130

IUPAC(E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nnc(-c2ccccc2)c(-c2ccccc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C26H28N2O4/c1-17(2)25-22(14-13-20(29)15-21(30)16-23(31)32)24(18-9-5-3-6-10-18)26(28-27-25)19-11-7-4-8-12-19/h3-14,17,20-21,29-30H,15-16H2,1-2H3,(H,31,32)/b14-13+/t20-,21-/m1/s1
InChIKeyJQKBQEOTDSXFRN-SVKRATOZSA-N
MW432.52 g/mol
LogP4.53
Rot. Bonds9

About (E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid (PubChem CID 57494130) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid
PubChem CID57494130
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nnc(-c2ccccc2)c(-c2ccccc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C26H28N2O4/c1-17(2)25-22(14-13-20(29)15-21(30)16-23(31)32)24(18-9-5-3-6-10-18)26(28-27-25)19-11-7-4-8-12-19/h3-14,17,20-21,29-30H,15-16H2,1-2H3,(H,31,32)/b14-13+/t20-,21-/m1/s1
InChIKeyJQKBQEOTDSXFRN-SVKRATOZSA-N
XLogP4.53
TPSA103.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid (CID 57494130) is (E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nnc(-c2ccccc2)c(-c2ccccc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is JQKBQEOTDSXFRN-SVKRATOZSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-17(2)25-22(14-13-20(29)15-21(30)16-23(31)32)24(18-9-5-3-6-10-18)26(28-27-25)19-11-7-4-8-12-19/h3-14,17,20-21,29-30H,15-16H2,1-2H3,(H,31,32)/b14-13+/t20-,21-/m1/s1.
What are the key properties of (E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 432.52 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 57494130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).