(E)-3-(4-chlorophenyl)-1-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]prop-2-en-1-one

C21H18ClN3O4 — CID 90670626

IUPAC(E)-3-(4-chlorophenyl)-1-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]prop-2-en-1-one
SMILESCc1ncc([N+](=O)[O-])n1CCOc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClN3O4/c1-15-23-14-21(25(27)28)24(15)12-13-29-19-9-5-17(6-10-19)20(26)11-4-16-2-7-18(22)8-3-16/h2-11,14H,12-13H2,1H3/b11-4+
InChIKeyRRGLOCYVSYGQEO-NYYWCZLTSA-N
MW411.85 g/mol
LogP4.73
Rot. Bonds8

About (E)-3-(4-chlorophenyl)-1-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]prop-2-en-1-one (PubChem CID 90670626) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]prop-2-en-1-one
PubChem CID90670626
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name(E)-3-(4-chlorophenyl)-1-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]prop-2-en-1-one
SMILESCc1ncc([N+](=O)[O-])n1CCOc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClN3O4/c1-15-23-14-21(25(27)28)24(15)12-13-29-19-9-5-17(6-10-19)20(26)11-4-16-2-7-18(22)8-3-16/h2-11,14H,12-13H2,1H3/b11-4+
InChIKeyRRGLOCYVSYGQEO-NYYWCZLTSA-N
XLogP4.73
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate
CID 75268936
2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-3-phenylprop-2-enoate
CID 10614224
ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole
CID 159069225
(E)-1-[4-(2-chloroethoxy)phenyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-one
CID 24843709
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
CID 51194386
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
(Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid
CID 16645655
(E)-1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 6053420
1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 2751350
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate
CID 60592110

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]prop-2-en-1-one (CID 90670626) is (E)-3-(4-chlorophenyl)-1-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]prop-2-en-1-one is Cc1ncc([N+](=O)[O-])n1CCOc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]prop-2-en-1-one?
The InChIKey is RRGLOCYVSYGQEO-NYYWCZLTSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-15-23-14-21(25(27)28)24(15)12-13-29-19-9-5-17(6-10-19)20(26)11-4-16-2-7-18(22)8-3-16/h2-11,14H,12-13H2,1H3/b11-4+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]prop-2-en-1-one has a molecular weight of 411.85 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 90670626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).