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

C23H21N2O4- — CID 20842401

IUPAC(E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoate
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)/p-1/b9-8+
InChIKeyJPPMWJGLYGKCDJ-CMDGGOBGSA-M
MW389.43 g/mol
LogP1.53
Rot. Bonds7

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

(E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoate (PubChem CID 20842401) has the molecular formula C23H21N2O4- and a molecular weight of 389.43 g/mol. Its IUPAC name is (E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoate.

Molecular Properties

Compound Name(E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoate
PubChem CID20842401
Molecular FormulaC23H21N2O4-
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC Name(E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoate
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)/p-1/b9-8+
InChIKeyJPPMWJGLYGKCDJ-CMDGGOBGSA-M
XLogP1.53
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-enoate?
The IUPAC name of (E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoate (CID 20842401) is (E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoate.
What is the SMILES notation for (E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoate?
The canonical SMILES for (E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoate 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-enoate?
The InChIKey is JPPMWJGLYGKCDJ-CMDGGOBGSA-M. 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)/p-1/b9-8+.
What are the key properties of (E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoate?
(E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoate has a molecular weight of 389.43 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-enoate is sourced from PubChem (CID 20842401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).