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

C21H22ClNO4 — CID 7139904

IUPAC(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid
SMILESCCc1ccc(/C=C(/NC(=O)COc2cc(C)c(Cl)c(C)c2)C(=O)O)cc1
InChIInChI=1S/C21H22ClNO4/c1-4-15-5-7-16(8-6-15)11-18(21(25)26)23-19(24)12-27-17-9-13(2)20(22)14(3)10-17/h5-11H,4,12H2,1-3H3,(H,23,24)(H,25,26)/b18-11+
InChIKeyXAFOXOKCFBDUQW-WOJGMQOQSA-N
MW387.86 g/mol
LogP4.14
Rot. Bonds7

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

(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid (PubChem CID 7139904) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid
PubChem CID7139904
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid
SMILESCCc1ccc(/C=C(/NC(=O)COc2cc(C)c(Cl)c(C)c2)C(=O)O)cc1
InChIInChI=1S/C21H22ClNO4/c1-4-15-5-7-16(8-6-15)11-18(21(25)26)23-19(24)12-27-17-9-13(2)20(22)14(3)10-17/h5-11H,4,12H2,1-3H3,(H,23,24)(H,25,26)/b18-11+
InChIKeyXAFOXOKCFBDUQW-WOJGMQOQSA-N
XLogP4.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid (CID 7139904) is (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid is CCc1ccc(/C=C(/NC(=O)COc2cc(C)c(Cl)c(C)c2)C(=O)O)cc1.
What is the InChIKey of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid?
The InChIKey is XAFOXOKCFBDUQW-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-4-15-5-7-16(8-6-15)11-18(21(25)26)23-19(24)12-27-17-9-13(2)20(22)14(3)10-17/h5-11H,4,12H2,1-3H3,(H,23,24)(H,25,26)/b18-11+.
What are the key properties of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid?
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid has a molecular weight of 387.86 g/mol, XLogP of 4.14, 7 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-(4-ethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 7139904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).