2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid

C17H11ClN2O5 — CID 126047103

IUPAC2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1cc(Cl)ccc1OCC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11ClN2O5/c18-14-3-6-16(25-10-17(21)22)12(8-14)7-13(9-19)11-1-4-15(5-2-11)20(23)24/h1-8H,10H2,(H,21,22)/b13-7+
InChIKeyHMJDSMOPBIQUMG-NTUHNPAUSA-N
MW358.74 g/mol
LogP3.78
Rot. Bonds6

About 2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid

2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid (PubChem CID 126047103) has the molecular formula C17H11ClN2O5 and a molecular weight of 358.74 g/mol. Its IUPAC name is 2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
PubChem CID126047103
Molecular FormulaC17H11ClN2O5
Molecular Weight358.74 g/mol
Exact Mass358.04
IUPAC Name2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1cc(Cl)ccc1OCC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11ClN2O5/c18-14-3-6-16(25-10-17(21)22)12(8-14)7-13(9-19)11-1-4-15(5-2-11)20(23)24/h1-8H,10H2,(H,21,22)/b13-7+
InChIKeyHMJDSMOPBIQUMG-NTUHNPAUSA-N
XLogP3.78
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic 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

3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4516861
(Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126097214
N-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide
CID 126277370
2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 126207514
2-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]phenoxy]acetic acid
CID 2212876
(E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile
CID 126371226
(E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 22302559
(Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile
CID 2225803
4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
CID 2962774
4-[(E)-1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
CID 2217757
methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate
CID 1292025
methyl 2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]acetate
CID 126218410

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid (CID 126047103) is 2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid is N#C/C(=C\c1cc(Cl)ccc1OCC(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid?
The InChIKey is HMJDSMOPBIQUMG-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H11ClN2O5/c18-14-3-6-16(25-10-17(21)22)12(8-14)7-13(9-19)11-1-4-15(5-2-11)20(23)24/h1-8H,10H2,(H,21,22)/b13-7+.
What are the key properties of 2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid?
2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid has a molecular weight of 358.74 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid is sourced from PubChem (CID 126047103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).