3-[[4-[(1Z,3E,5Z)-2-(2,2-dimethylpropanoylamino)-4-fluorohepta-1,3,5-trienyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid

C25H28FN3O4 — CID 130182468

IUPAC3-[[4-[(1Z,3E,5Z)-2-(2,2-dimethylpropanoylamino)-4-fluorohepta-1,3,5-trienyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
SMILESC/C=C\C(F)=C/C(=C/c1cc(=O)n(Cc2cccc(C(=O)O)c2)c(C)n1)NC(=O)C(C)(C)C
InChIInChI=1S/C25H28FN3O4/c1-6-8-19(26)12-20(28-24(33)25(3,4)5)13-21-14-22(30)29(16(2)27-21)15-17-9-7-10-18(11-17)23(31)32/h6-14H,15H2,1-5H3,(H,28,33)(H,31,32)/b8-6-,19-12+,20-13-
InChIKeyZNGUCYHEEVINNN-WUPGIDGPSA-N
MW453.51 g/mol
LogP4.23
Rot. Bonds7

About 3-[[4-[(1Z,3E,5Z)-2-(2,2-dimethylpropanoylamino)-4-fluorohepta-1,3,5-trienyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid

3-[[4-[(1Z,3E,5Z)-2-(2,2-dimethylpropanoylamino)-4-fluorohepta-1,3,5-trienyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid (PubChem CID 130182468) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-[[4-[(1Z,3E,5Z)-2-(2,2-dimethylpropanoylamino)-4-fluorohepta-1,3,5-trienyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(1Z,3E,5Z)-2-(2,2-dimethylpropanoylamino)-4-fluorohepta-1,3,5-trienyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
PubChem CID130182468
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name3-[[4-[(1Z,3E,5Z)-2-(2,2-dimethylpropanoylamino)-4-fluorohepta-1,3,5-trienyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
SMILESC/C=C\C(F)=C/C(=C/c1cc(=O)n(Cc2cccc(C(=O)O)c2)c(C)n1)NC(=O)C(C)(C)C
InChIInChI=1S/C25H28FN3O4/c1-6-8-19(26)12-20(28-24(33)25(3,4)5)13-21-14-22(30)29(16(2)27-21)15-17-9-7-10-18(11-17)23(31)32/h6-14H,15H2,1-5H3,(H,28,33)(H,31,32)/b8-6-,19-12+,20-13-
InChIKeyZNGUCYHEEVINNN-WUPGIDGPSA-N
XLogP4.23
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1Z,3E,5Z)-2-(2,2-dimethylpropanoylamino)-4-fluorohepta-1,3,5-trienyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(1Z,3E,5Z)-2-(2,2-dimethylpropanoylamino)-4-fluorohepta-1,3,5-trienyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid (CID 130182468) is 3-[[4-[(1Z,3E,5Z)-2-(2,2-dimethylpropanoylamino)-4-fluorohepta-1,3,5-trienyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(1Z,3E,5Z)-2-(2,2-dimethylpropanoylamino)-4-fluorohepta-1,3,5-trienyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(1Z,3E,5Z)-2-(2,2-dimethylpropanoylamino)-4-fluorohepta-1,3,5-trienyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid is C/C=C\C(F)=C/C(=C/c1cc(=O)n(Cc2cccc(C(=O)O)c2)c(C)n1)NC(=O)C(C)(C)C.
What is the InChIKey of 3-[[4-[(1Z,3E,5Z)-2-(2,2-dimethylpropanoylamino)-4-fluorohepta-1,3,5-trienyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The InChIKey is ZNGUCYHEEVINNN-WUPGIDGPSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-6-8-19(26)12-20(28-24(33)25(3,4)5)13-21-14-22(30)29(16(2)27-21)15-17-9-7-10-18(11-17)23(31)32/h6-14H,15H2,1-5H3,(H,28,33)(H,31,32)/b8-6-,19-12+,20-13-.
What are the key properties of 3-[[4-[(1Z,3E,5Z)-2-(2,2-dimethylpropanoylamino)-4-fluorohepta-1,3,5-trienyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
3-[[4-[(1Z,3E,5Z)-2-(2,2-dimethylpropanoylamino)-4-fluorohepta-1,3,5-trienyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid has a molecular weight of 453.51 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1Z,3E,5Z)-2-(2,2-dimethylpropanoylamino)-4-fluorohepta-1,3,5-trienyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 130182468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).