2-acetyl-5,5-dihydroxy-4-nitro-3-[3-(trifluoromethyl)phenyl]pent-4-enoic acid

C14H12F3NO7 — CID 135580993

IUPAC2-acetyl-5,5-dihydroxy-4-nitro-3-[3-(trifluoromethyl)phenyl]pent-4-enoic acid
SMILESCC(=O)C(C(=O)O)C(C(=C(O)O)[N+](=O)[O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3NO7/c1-6(19)9(12(20)21)10(11(13(22)23)18(24)25)7-3-2-4-8(5-7)14(15,16)17/h2-5,9-10,22-23H,1H3,(H,20,21)
InChIKeyQVBAZDFOYVTOEI-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.64
Rot. Bonds6

About 2-acetyl-5,5-dihydroxy-4-nitro-3-[3-(trifluoromethyl)phenyl]pent-4-enoic acid

2-acetyl-5,5-dihydroxy-4-nitro-3-[3-(trifluoromethyl)phenyl]pent-4-enoic acid (PubChem CID 135580993) has the molecular formula C14H12F3NO7 and a molecular weight of 363.24 g/mol. Its IUPAC name is 2-acetyl-5,5-dihydroxy-4-nitro-3-[3-(trifluoromethyl)phenyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-acetyl-5,5-dihydroxy-4-nitro-3-[3-(trifluoromethyl)phenyl]pent-4-enoic acid
PubChem CID135580993
Molecular FormulaC14H12F3NO7
Molecular Weight363.24 g/mol
Exact Mass363.06
IUPAC Name2-acetyl-5,5-dihydroxy-4-nitro-3-[3-(trifluoromethyl)phenyl]pent-4-enoic acid
SMILESCC(=O)C(C(=O)O)C(C(=C(O)O)[N+](=O)[O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3NO7/c1-6(19)9(12(20)21)10(11(13(22)23)18(24)25)7-3-2-4-8(5-7)14(15,16)17/h2-5,9-10,22-23H,1H3,(H,20,21)
InChIKeyQVBAZDFOYVTOEI-UHFFFAOYSA-N
XLogP2.64
TPSA137.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-acetyl-5,5-dihydroxy-4-nitro-3-[3-(trifluoromethyl)phenyl]pent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one
CID 71379717
3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 57455752
ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate
CID 57327400
4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 79414458
2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 134951743
1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one
CID 2754213
2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 62396852
2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 68646447
2-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 82085380
N-[(E)-3-nitro-4-oxobut-2-en-2-yl]-3-(trifluoromethyl)benzeneamine oxide
CID 163691157
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5,5-dihydroxy-4-nitro-3-[3-(trifluoromethyl)phenyl]pent-4-enoic acid?
The IUPAC name of 2-acetyl-5,5-dihydroxy-4-nitro-3-[3-(trifluoromethyl)phenyl]pent-4-enoic acid (CID 135580993) is 2-acetyl-5,5-dihydroxy-4-nitro-3-[3-(trifluoromethyl)phenyl]pent-4-enoic acid.
What is the SMILES notation for 2-acetyl-5,5-dihydroxy-4-nitro-3-[3-(trifluoromethyl)phenyl]pent-4-enoic acid?
The canonical SMILES for 2-acetyl-5,5-dihydroxy-4-nitro-3-[3-(trifluoromethyl)phenyl]pent-4-enoic acid is CC(=O)C(C(=O)O)C(C(=C(O)O)[N+](=O)[O-])c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-acetyl-5,5-dihydroxy-4-nitro-3-[3-(trifluoromethyl)phenyl]pent-4-enoic acid?
The InChIKey is QVBAZDFOYVTOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO7/c1-6(19)9(12(20)21)10(11(13(22)23)18(24)25)7-3-2-4-8(5-7)14(15,16)17/h2-5,9-10,22-23H,1H3,(H,20,21).
What are the key properties of 2-acetyl-5,5-dihydroxy-4-nitro-3-[3-(trifluoromethyl)phenyl]pent-4-enoic acid?
2-acetyl-5,5-dihydroxy-4-nitro-3-[3-(trifluoromethyl)phenyl]pent-4-enoic acid has a molecular weight of 363.24 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5,5-dihydroxy-4-nitro-3-[3-(trifluoromethyl)phenyl]pent-4-enoic acid is sourced from PubChem (CID 135580993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).