(2E)-2-[[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]methylidene]butanoic acid

C24H23FN2O2 — CID 70365754

IUPAC(2E)-2-[[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]methylidene]butanoic acid
SMILESCC/C(=C\c1c(-c2ccc(F)cc2)nc(-c2ccccc2)nc1C(C)C)C(=O)O
InChIInChI=1S/C24H23FN2O2/c1-4-16(24(28)29)14-20-21(15(2)3)26-23(18-8-6-5-7-9-18)27-22(20)17-10-12-19(25)13-11-17/h5-15H,4H2,1-3H3,(H,28,29)/b16-14+
InChIKeyLYBVIEXCAHTLPT-JQIJEIRASA-N
MW390.46 g/mol
LogP5.95
Rot. Bonds6

About (2E)-2-[[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]methylidene]butanoic acid

(2E)-2-[[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]methylidene]butanoic acid (PubChem CID 70365754) has the molecular formula C24H23FN2O2 and a molecular weight of 390.46 g/mol. Its IUPAC name is (2E)-2-[[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]methylidene]butanoic acid
PubChem CID70365754
Molecular FormulaC24H23FN2O2
Molecular Weight390.46 g/mol
Exact Mass390.17
IUPAC Name(2E)-2-[[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]methylidene]butanoic acid
SMILESCC/C(=C\c1c(-c2ccc(F)cc2)nc(-c2ccccc2)nc1C(C)C)C(=O)O
InChIInChI=1S/C24H23FN2O2/c1-4-16(24(28)29)14-20-21(15(2)3)26-23(18-8-6-5-7-9-18)27-22(20)17-10-12-19(25)13-11-17/h5-15H,4H2,1-3H3,(H,28,29)/b16-14+
InChIKeyLYBVIEXCAHTLPT-JQIJEIRASA-N
XLogP5.95
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]methylidene]butanoic acid?
The IUPAC name of (2E)-2-[[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]methylidene]butanoic acid (CID 70365754) is (2E)-2-[[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]methylidene]butanoic acid is CC/C(=C\c1c(-c2ccc(F)cc2)nc(-c2ccccc2)nc1C(C)C)C(=O)O.
What is the InChIKey of (2E)-2-[[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]methylidene]butanoic acid?
The InChIKey is LYBVIEXCAHTLPT-JQIJEIRASA-N. The full InChI is InChI=1S/C24H23FN2O2/c1-4-16(24(28)29)14-20-21(15(2)3)26-23(18-8-6-5-7-9-18)27-22(20)17-10-12-19(25)13-11-17/h5-15H,4H2,1-3H3,(H,28,29)/b16-14+.
What are the key properties of (2E)-2-[[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]methylidene]butanoic acid?
(2E)-2-[[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]methylidene]butanoic acid has a molecular weight of 390.46 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]methylidene]butanoic acid is sourced from PubChem (CID 70365754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).