1-[(Z)-1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]imidazole;nitric acid

C20H18Cl3N3O5 — CID 3036590

IUPAC1-[(Z)-1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]imidazole;nitric acid
SMILESC/C(=C(/OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1.O=[N+]([O-])O
InChIInChI=1S/C20H17Cl3N2O2.HNO3/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17;2-1(3)4/h2-9,12-13H,10-11H2,1H3;(H,2,3,4)/b20-14-;
InChIKeyBNDOPUYTWJQTOE-VSOKSMTPSA-N
MW486.74 g/mol
LogP5.94
Rot. Bonds7

About 1-[(Z)-1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]imidazole;nitric acid

1-[(Z)-1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]imidazole;nitric acid (PubChem CID 3036590) has the molecular formula C20H18Cl3N3O5 and a molecular weight of 486.74 g/mol. Its IUPAC name is 1-[(Z)-1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]imidazole;nitric acid.

Molecular Properties

Compound Name1-[(Z)-1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]imidazole;nitric acid
PubChem CID3036590
Molecular FormulaC20H18Cl3N3O5
Molecular Weight486.74 g/mol
Exact Mass485.03
IUPAC Name1-[(Z)-1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]imidazole;nitric acid
SMILESC/C(=C(/OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1.O=[N+]([O-])O
InChIInChI=1S/C20H17Cl3N2O2.HNO3/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17;2-1(3)4/h2-9,12-13H,10-11H2,1H3;(H,2,3,4)/b20-14-;
InChIKeyBNDOPUYTWJQTOE-VSOKSMTPSA-N
XLogP5.94
TPSA99.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]imidazole;nitric acid?
The IUPAC name of 1-[(Z)-1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]imidazole;nitric acid (CID 3036590) is 1-[(Z)-1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]imidazole;nitric acid.
What is the SMILES notation for 1-[(Z)-1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]imidazole;nitric acid?
The canonical SMILES for 1-[(Z)-1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]imidazole;nitric acid is C/C(=C(/OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1.O=[N+]([O-])O.
What is the InChIKey of 1-[(Z)-1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]imidazole;nitric acid?
The InChIKey is BNDOPUYTWJQTOE-VSOKSMTPSA-N. The full InChI is InChI=1S/C20H17Cl3N2O2.HNO3/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17;2-1(3)4/h2-9,12-13H,10-11H2,1H3;(H,2,3,4)/b20-14-;.
What are the key properties of 1-[(Z)-1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]imidazole;nitric acid?
1-[(Z)-1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]imidazole;nitric acid has a molecular weight of 486.74 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]imidazole;nitric acid is sourced from PubChem (CID 3036590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).