5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C23H19F3N2O5 — CID 22724758

IUPAC5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESC/C(=C/C(=O)Nc1ccc(N)cc1C(=O)O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N2O3.C2HF3O2/c1-13(15-7-6-14-4-2-3-5-16(14)11-15)10-20(24)23-19-9-8-17(22)12-18(19)21(25)26;3-2(4,5)1(6)7/h2-12H,22H2,1H3,(H,23,24)(H,25,26);(H,6,7)/b13-10-;
InChIKeyAHEVLMHHFJZSDG-ALUHPYBCSA-N
MW460.41 g/mol
LogP4.80
Rot. Bonds4

About 5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22724758) has the molecular formula C23H19F3N2O5 and a molecular weight of 460.41 g/mol. Its IUPAC name is 5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID22724758
Molecular FormulaC23H19F3N2O5
Molecular Weight460.41 g/mol
Exact Mass460.12
IUPAC Name5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESC/C(=C/C(=O)Nc1ccc(N)cc1C(=O)O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N2O3.C2HF3O2/c1-13(15-7-6-14-4-2-3-5-16(14)11-15)10-20(24)23-19-9-8-17(22)12-18(19)21(25)26;3-2(4,5)1(6)7/h2-12H,22H2,1H3,(H,23,24)(H,25,26);(H,6,7)/b13-10-;
InChIKeyAHEVLMHHFJZSDG-ALUHPYBCSA-N
XLogP4.80
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic 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

5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid
CID 85040490
5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid
CID 22724924
2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid
CID 22724673
2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid
CID 22724668
2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid
CID 155406677
2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid
CID 68881859
2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid
CID 151020051
methyl 3-naphthalen-2-ylbut-2-enoate
CID 54449907
3-naphthalen-2-ylbut-2-enoyl chloride
CID 91215732
2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid
CID 90770436
methyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
CID 22724804
2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid
CID 22724800

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 22724758) is 5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is C/C(=C/C(=O)Nc1ccc(N)cc1C(=O)O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AHEVLMHHFJZSDG-ALUHPYBCSA-N. The full InChI is InChI=1S/C21H18N2O3.C2HF3O2/c1-13(15-7-6-14-4-2-3-5-16(14)11-15)10-20(24)23-19-9-8-17(22)12-18(19)21(25)26;3-2(4,5)1(6)7/h2-12H,22H2,1H3,(H,23,24)(H,25,26);(H,6,7)/b13-10-;.
What are the key properties of 5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 460.41 g/mol, XLogP of 4.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22724758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).