7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one

C14H14F3NO5 — CID 135580988

IUPAC7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one
SMILESCCC(=O)CC(C(=C(O)O)[N+](=O)[O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C14H14F3NO5/c1-2-8(19)7-10(12(13(20)21)18(22)23)9-5-3-4-6-11(9)14(15,16)17/h3-6,10,20-21H,2,7H2,1H3
InChIKeySYNFUYCGMYEIFT-UHFFFAOYSA-N
MW333.26 g/mol
LogP3.72
Rot. Bonds6

About 7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one

7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one (PubChem CID 135580988) has the molecular formula C14H14F3NO5 and a molecular weight of 333.26 g/mol. Its IUPAC name is 7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one.

Molecular Properties

Compound Name7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one
PubChem CID135580988
Molecular FormulaC14H14F3NO5
Molecular Weight333.26 g/mol
Exact Mass333.08
IUPAC Name7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one
SMILESCCC(=O)CC(C(=C(O)O)[N+](=O)[O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C14H14F3NO5/c1-2-8(19)7-10(12(13(20)21)18(22)23)9-5-3-4-6-11(9)14(15,16)17/h3-6,10,20-21H,2,7H2,1H3
InChIKeySYNFUYCGMYEIFT-UHFFFAOYSA-N
XLogP3.72
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one 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

2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide
CID 174642340
4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid
CID 68539752
4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid
CID 66098371
3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
2-[2-(trifluoromethyl)phenyl]hexanoyl chloride
CID 58351069
S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate
CID 101398030
ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate
CID 62394555
4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 66089774
3-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propanoic acid
CID 117244247

Frequently Asked Questions

What is the IUPAC name of 7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one?
The IUPAC name of 7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one (CID 135580988) is 7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one.
What is the SMILES notation for 7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one?
The canonical SMILES for 7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one is CCC(=O)CC(C(=C(O)O)[N+](=O)[O-])c1ccccc1C(F)(F)F.
What is the InChIKey of 7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one?
The InChIKey is SYNFUYCGMYEIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO5/c1-2-8(19)7-10(12(13(20)21)18(22)23)9-5-3-4-6-11(9)14(15,16)17/h3-6,10,20-21H,2,7H2,1H3.
What are the key properties of 7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one?
7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one has a molecular weight of 333.26 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one is sourced from PubChem (CID 135580988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).