(E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoic acid

C23H22N2O4 — CID 6477695

IUPAC(E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoic acid
SMILESCc1cn(C/C=C/CC(C(=O)O)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H22N2O4/c1-17-16-25(22(29)24-20(17)26)15-9-8-14-23(21(27)28,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-13,16H,14-15H2,1H3,(H,27,28)(H,24,26,29)/b9-8+
InChIKeyJPPMWJGLYGKCDJ-CMDGGOBGSA-N
MW390.44 g/mol
LogP2.86
Rot. Bonds7

About (E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoic acid

(E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoic acid (PubChem CID 6477695) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoic acid
PubChem CID6477695
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name(E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoic acid
SMILESCc1cn(C/C=C/CC(C(=O)O)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H22N2O4/c1-17-16-25(22(29)24-20(17)26)15-9-8-14-23(21(27)28,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-13,16H,14-15H2,1H3,(H,27,28)(H,24,26,29)/b9-8+
InChIKeyJPPMWJGLYGKCDJ-CMDGGOBGSA-N
XLogP2.86
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoic acid?
The IUPAC name of (E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoic acid (CID 6477695) is (E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoic acid.
What is the SMILES notation for (E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoic acid?
The canonical SMILES for (E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoic acid is Cc1cn(C/C=C/CC(C(=O)O)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of (E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoic acid?
The InChIKey is JPPMWJGLYGKCDJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-17-16-25(22(29)24-20(17)26)15-9-8-14-23(21(27)28,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-13,16H,14-15H2,1H3,(H,27,28)(H,24,26,29)/b9-8+.
What are the key properties of (E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoic acid?
(E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoic acid has a molecular weight of 390.44 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoic acid is sourced from PubChem (CID 6477695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).