4-[4-hydroxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid

C20H16F3NO5 — CID 3023519

IUPAC4-[4-hydroxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(O)c(C(=O)C=Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H16F3NO5/c21-20(22,23)13-3-1-2-12(10-13)4-6-16(25)15-11-14(5-7-17(15)26)24-18(27)8-9-19(28)29/h1-7,10-11,26H,8-9H2,(H,24,27)(H,28,29)
InChIKeyYQDHPVFGGUCTPQ-UHFFFAOYSA-N
MW407.34 g/mol
LogP4.11
Rot. Bonds7

About 4-[4-hydroxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid

4-[4-hydroxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid (PubChem CID 3023519) has the molecular formula C20H16F3NO5 and a molecular weight of 407.34 g/mol. Its IUPAC name is 4-[4-hydroxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-hydroxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid
PubChem CID3023519
Molecular FormulaC20H16F3NO5
Molecular Weight407.34 g/mol
Exact Mass407.10
IUPAC Name4-[4-hydroxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(O)c(C(=O)C=Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H16F3NO5/c21-20(22,23)13-3-1-2-12(10-13)4-6-16(25)15-11-14(5-7-17(15)26)24-18(27)8-9-19(28)29/h1-7,10-11,26H,8-9H2,(H,24,27)(H,28,29)
InChIKeyYQDHPVFGGUCTPQ-UHFFFAOYSA-N
XLogP4.11
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-hydroxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic 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

2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
CID 4972507
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 13228845
5-[3-(trifluoromethyl)phenyl]pent-4-enoic acid
CID 171372447
6-oxo-N-[3-(trifluoromethyl)phenyl]heptanamide
CID 12857135
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6212584
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
(E)-1-(2-hydroxy-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 10733419
N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 3337739

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-hydroxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid (CID 3023519) is 4-[4-hydroxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-hydroxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-hydroxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(O)c(C(=O)C=Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[4-hydroxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid?
The InChIKey is YQDHPVFGGUCTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO5/c21-20(22,23)13-3-1-2-12(10-13)4-6-16(25)15-11-14(5-7-17(15)26)24-18(27)8-9-19(28)29/h1-7,10-11,26H,8-9H2,(H,24,27)(H,28,29).
What are the key properties of 4-[4-hydroxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid?
4-[4-hydroxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid has a molecular weight of 407.34 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 3023519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).