2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid

C20H14Cl2F3NO4 — CID 167454649

IUPAC2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid
SMILESCc1cc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NCC(=O)O
InChIInChI=1S/C20H14Cl2F3NO4/c1-10-4-11(2-3-15(10)19(30)26-9-18(28)29)17(27)8-16(20(23,24)25)12-5-13(21)7-14(22)6-12/h2-8H,9H2,1H3,(H,26,30)(H,28,29)/b16-8+
InChIKeyHULDXTUKPGIUDX-LZYBPNLTSA-N
MW460.24 g/mol
LogP4.94
Rot. Bonds6

About 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid

2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid (PubChem CID 167454649) has the molecular formula C20H14Cl2F3NO4 and a molecular weight of 460.24 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid
PubChem CID167454649
Molecular FormulaC20H14Cl2F3NO4
Molecular Weight460.24 g/mol
Exact Mass459.03
IUPAC Name2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid
SMILESCc1cc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NCC(=O)O
InChIInChI=1S/C20H14Cl2F3NO4/c1-10-4-11(2-3-15(10)19(30)26-9-18(28)29)17(27)8-16(20(23,24)25)12-5-13(21)7-14(22)6-12/h2-8H,9H2,1H3,(H,26,30)(H,28,29)/b16-8+
InChIKeyHULDXTUKPGIUDX-LZYBPNLTSA-N
XLogP4.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.24
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic 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

3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 68519172
1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86648068
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid
CID 141356807
(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one
CID 68519479
4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
CID 130352601
ethyl 4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methylbenzoate
CID 58338611
(E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 87515012
4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 159265661
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide
CID 130288763
2-[(3-chloro-5-fluorobenzoyl)amino]acetic acid
CID 175668363
1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86646186
(Z)-1-[4-chloro-3-(methylamino)phenyl]-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one;ethane;ethyl 2-benzylprop-2-enoate
CID 144750368

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid (CID 167454649) is 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid is Cc1cc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid?
The InChIKey is HULDXTUKPGIUDX-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H14Cl2F3NO4/c1-10-4-11(2-3-15(10)19(30)26-9-18(28)29)17(27)8-16(20(23,24)25)12-5-13(21)7-14(22)6-12/h2-8H,9H2,1H3,(H,26,30)(H,28,29)/b16-8+.
What are the key properties of 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid?
2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid has a molecular weight of 460.24 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid is sourced from PubChem (CID 167454649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).