(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-enoic acid

C19H16Cl3NO4 — CID 7139884

IUPAC(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-enoic acid
SMILESCc1cc(OCC(=O)N/C(=C/c2c(Cl)cccc2Cl)C(=O)O)cc(C)c1Cl
InChIInChI=1S/C19H16Cl3NO4/c1-10-6-12(7-11(2)18(10)22)27-9-17(24)23-16(19(25)26)8-13-14(20)4-3-5-15(13)21/h3-8H,9H2,1-2H3,(H,23,24)(H,25,26)/b16-8+
InChIKeyNKICVVXKOSMUAI-LZYBPNLTSA-N
MW428.70 g/mol
LogP4.88
Rot. Bonds6

About (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-enoic acid

(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-enoic acid (PubChem CID 7139884) has the molecular formula C19H16Cl3NO4 and a molecular weight of 428.70 g/mol. Its IUPAC name is (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-enoic acid
PubChem CID7139884
Molecular FormulaC19H16Cl3NO4
Molecular Weight428.70 g/mol
Exact Mass427.01
IUPAC Name(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-enoic acid
SMILESCc1cc(OCC(=O)N/C(=C/c2c(Cl)cccc2Cl)C(=O)O)cc(C)c1Cl
InChIInChI=1S/C19H16Cl3NO4/c1-10-6-12(7-11(2)18(10)22)27-9-17(24)23-16(19(25)26)8-13-14(20)4-3-5-15(13)21/h3-8H,9H2,1-2H3,(H,23,24)(H,25,26)/b16-8+
InChIKeyNKICVVXKOSMUAI-LZYBPNLTSA-N
XLogP4.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.70
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-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

(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid
CID 7139986
2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate
CID 54698939
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid
CID 7139904
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 7139958
4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate
CID 54698943
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 7139976
2-(4-chloro-3,5-dimethylphenoxy)-N-phenylacetamide
CID 918181
2-(4-chloro-3,5-dimethylphenoxy)-N-(2,6-difluorophenyl)acetamide
CID 112979011
2-(4-chloro-3,5-dimethylphenoxy)-N-(3-phenylprop-2-ynyl)acetamide
CID 86992179
(Z)-2-[(2-phenoxyacetyl)amino]but-2-enoic acid
CID 24974135
3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4505228
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-phenylurea
CID 732370

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-enoic acid (CID 7139884) is (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-enoic acid is Cc1cc(OCC(=O)N/C(=C/c2c(Cl)cccc2Cl)C(=O)O)cc(C)c1Cl.
What is the InChIKey of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-enoic acid?
The InChIKey is NKICVVXKOSMUAI-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H16Cl3NO4/c1-10-6-12(7-11(2)18(10)22)27-9-17(24)23-16(19(25)26)8-13-14(20)4-3-5-15(13)21/h3-8H,9H2,1-2H3,(H,23,24)(H,25,26)/b16-8+.
What are the key properties of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-enoic acid?
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-enoic acid has a molecular weight of 428.70 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 7139884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).