2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate

C20H19ClNO6- — CID 54698939

IUPAC2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate
SMILESCOc1cccc(/C=C(/NC(=O)COc2cc(C)c(Cl)c(C)c2)C(=O)O)c1[O-]
InChIInChI=1S/C20H20ClNO6/c1-11-7-14(8-12(2)18(11)21)28-10-17(23)22-15(20(25)26)9-13-5-4-6-16(27-3)19(13)24/h4-9,24H,10H2,1-3H3,(H,22,23)(H,25,26)/p-1/b15-9+
InChIKeyFCZRUNNGKAWOAG-OQLLNIDSSA-M
MW404.83 g/mol
LogP2.66
Rot. Bonds7

About 2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate

2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate (PubChem CID 54698939) has the molecular formula C20H19ClNO6- and a molecular weight of 404.83 g/mol. Its IUPAC name is 2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate.

Molecular Properties

Compound Name2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate
PubChem CID54698939
Molecular FormulaC20H19ClNO6-
Molecular Weight404.83 g/mol
Exact Mass404.09
IUPAC Name2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate
SMILESCOc1cccc(/C=C(/NC(=O)COc2cc(C)c(Cl)c(C)c2)C(=O)O)c1[O-]
InChIInChI=1S/C20H20ClNO6/c1-11-7-14(8-12(2)18(11)21)28-10-17(23)22-15(20(25)26)9-13-5-4-6-16(27-3)19(13)24/h4-9,24H,10H2,1-3H3,(H,22,23)(H,25,26)/p-1/b15-9+
InChIKeyFCZRUNNGKAWOAG-OQLLNIDSSA-M
XLogP2.66
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate with MolForge

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Related Compounds

(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
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-(4-ethylphenyl)prop-2-enoic acid
CID 7139904
(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-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 7139958
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methoxyphenyl)acetamide
CID 776798
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-(2-methoxyphenoxy)acetamide
CID 108541249
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7139973
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2-(2-methoxyphenoxy)propanehydrazide
CID 4943310
2-(4-chloro-3,5-dimethylphenoxy)-N-[(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1014844
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 5433203

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate?
The IUPAC name of 2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate (CID 54698939) is 2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate.
What is the SMILES notation for 2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate?
The canonical SMILES for 2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate is COc1cccc(/C=C(/NC(=O)COc2cc(C)c(Cl)c(C)c2)C(=O)O)c1[O-].
What is the InChIKey of 2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate?
The InChIKey is FCZRUNNGKAWOAG-OQLLNIDSSA-M. The full InChI is InChI=1S/C20H20ClNO6/c1-11-7-14(8-12(2)18(11)21)28-10-17(23)22-15(20(25)26)9-13-5-4-6-16(27-3)19(13)24/h4-9,24H,10H2,1-3H3,(H,22,23)(H,25,26)/p-1/b15-9+.
What are the key properties of 2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate?
2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate has a molecular weight of 404.83 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate is sourced from PubChem (CID 54698939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).