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

C26H23Cl2NO5 — CID 7139958

IUPAC(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(OCC(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)O)cc(C)c1Cl
InChIInChI=1S/C26H23Cl2NO5/c1-16-11-22(12-17(2)25(16)28)34-15-24(30)29-23(26(31)32)13-18-5-9-21(10-6-18)33-14-19-3-7-20(27)8-4-19/h3-13H,14-15H2,1-2H3,(H,29,30)(H,31,32)/b23-13+
InChIKeyWGSTXCFBSOFOBE-YDZHTSKRSA-N
MW500.38 g/mol
LogP5.81
Rot. Bonds9

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

(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 7139958) has the molecular formula C26H23Cl2NO5 and a molecular weight of 500.38 g/mol. Its IUPAC name is (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID7139958
Molecular FormulaC26H23Cl2NO5
Molecular Weight500.38 g/mol
Exact Mass499.10
IUPAC Name(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(OCC(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)O)cc(C)c1Cl
InChIInChI=1S/C26H23Cl2NO5/c1-16-11-22(12-17(2)25(16)28)34-15-24(30)29-23(26(31)32)13-18-5-9-21(10-6-18)33-14-19-3-7-20(27)8-4-19/h3-13H,14-15H2,1-2H3,(H,29,30)(H,31,32)/b23-13+
InChIKeyWGSTXCFBSOFOBE-YDZHTSKRSA-N
XLogP5.81
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid
CID 7139904
2-benzamido-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768878
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-(2,6-dichlorophenyl)prop-2-enoic acid
CID 7139884
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 7139976
2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate
CID 54698939
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenoxy)acetamide
CID 6149713
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7139973
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 5186778
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid
CID 7139986
2-(4-chloro-2-methylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19190504
2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4772674

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 7139958) is (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid is Cc1cc(OCC(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)O)cc(C)c1Cl.
What is the InChIKey of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is WGSTXCFBSOFOBE-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H23Cl2NO5/c1-16-11-22(12-17(2)25(16)28)34-15-24(30)29-23(26(31)32)13-18-5-9-21(10-6-18)33-14-19-3-7-20(27)8-4-19/h3-13H,14-15H2,1-2H3,(H,29,30)(H,31,32)/b23-13+.
What are the key properties of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 500.38 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 7139958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).