4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate

C21H21ClNO6- — CID 54698943

IUPAC4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate
SMILESCCOc1cc(/C=C(/NC(=O)COc2cc(C)c(Cl)c(C)c2)C(=O)O)ccc1[O-]
InChIInChI=1S/C21H22ClNO6/c1-4-28-18-10-14(5-6-17(18)24)9-16(21(26)27)23-19(25)11-29-15-7-12(2)20(22)13(3)8-15/h5-10,24H,4,11H2,1-3H3,(H,23,25)(H,26,27)/p-1/b16-9+
InChIKeyPOMLWQKTDPHAST-CXUHLZMHSA-M
MW418.85 g/mol
LogP3.05
Rot. Bonds8

About 4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate

4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate (PubChem CID 54698943) has the molecular formula C21H21ClNO6- and a molecular weight of 418.85 g/mol. Its IUPAC name is 4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate.

Molecular Properties

Compound Name4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate
PubChem CID54698943
Molecular FormulaC21H21ClNO6-
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate
SMILESCCOc1cc(/C=C(/NC(=O)COc2cc(C)c(Cl)c(C)c2)C(=O)O)ccc1[O-]
InChIInChI=1S/C21H22ClNO6/c1-4-28-18-10-14(5-6-17(18)24)9-16(21(26)27)23-19(25)11-29-15-7-12(2)20(22)13(3)8-15/h5-10,24H,4,11H2,1-3H3,(H,23,25)(H,26,27)/p-1/b16-9+
InChIKeyPOMLWQKTDPHAST-CXUHLZMHSA-M
XLogP3.05
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 7139976
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7139973
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid
CID 7139904
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-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 7139958
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-enoic acid
CID 7139884
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid
CID 7139986
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136671547
[4-[(E)-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 25251991
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 6308469
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 20988708
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2-ethoxyacetohydrazide
CID 17140821

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate?
The IUPAC name of 4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate (CID 54698943) is 4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate.
What is the SMILES notation for 4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate?
The canonical SMILES for 4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate is CCOc1cc(/C=C(/NC(=O)COc2cc(C)c(Cl)c(C)c2)C(=O)O)ccc1[O-].
What is the InChIKey of 4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate?
The InChIKey is POMLWQKTDPHAST-CXUHLZMHSA-M. The full InChI is InChI=1S/C21H22ClNO6/c1-4-28-18-10-14(5-6-17(18)24)9-16(21(26)27)23-19(25)11-29-15-7-12(2)20(22)13(3)8-15/h5-10,24H,4,11H2,1-3H3,(H,23,25)(H,26,27)/p-1/b16-9+.
What are the key properties of 4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate?
4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate has a molecular weight of 418.85 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate is sourced from PubChem (CID 54698943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).