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

C15H14ClN3O4 — CID 24843709

IUPAC(E)-1-[4-(2-chloroethoxy)phenyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-one
SMILESCn1c([N+](=O)[O-])cnc1/C=C/C(=O)c1ccc(OCCCl)cc1
InChIInChI=1S/C15H14ClN3O4/c1-18-14(17-10-15(18)19(21)22)7-6-13(20)11-2-4-12(5-3-11)23-9-8-16/h2-7,10H,8-9H2,1H3/b7-6+
InChIKeyHGGVPYMFLMNKIM-VOTSOKGWSA-N
MW335.75 g/mol
LogP2.84
Rot. Bonds7

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

(E)-1-[4-(2-chloroethoxy)phenyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-one (PubChem CID 24843709) has the molecular formula C15H14ClN3O4 and a molecular weight of 335.75 g/mol. Its IUPAC name is (E)-1-[4-(2-chloroethoxy)phenyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-chloroethoxy)phenyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-one
PubChem CID24843709
Molecular FormulaC15H14ClN3O4
Molecular Weight335.75 g/mol
Exact Mass335.07
IUPAC Name(E)-1-[4-(2-chloroethoxy)phenyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-one
SMILESCn1c([N+](=O)[O-])cnc1/C=C/C(=O)c1ccc(OCCCl)cc1
InChIInChI=1S/C15H14ClN3O4/c1-18-14(17-10-15(18)19(21)22)7-6-13(20)11-2-4-12(5-3-11)23-9-8-16/h2-7,10H,8-9H2,1H3/b7-6+
InChIKeyHGGVPYMFLMNKIM-VOTSOKGWSA-N
XLogP2.84
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(2-chloroethoxy)phenyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-chloroethoxy)phenyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-chloroethoxy)phenyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-one (CID 24843709) is (E)-1-[4-(2-chloroethoxy)phenyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-chloroethoxy)phenyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-chloroethoxy)phenyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-one is Cn1c([N+](=O)[O-])cnc1/C=C/C(=O)c1ccc(OCCCl)cc1.
What is the InChIKey of (E)-1-[4-(2-chloroethoxy)phenyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-one?
The InChIKey is HGGVPYMFLMNKIM-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H14ClN3O4/c1-18-14(17-10-15(18)19(21)22)7-6-13(20)11-2-4-12(5-3-11)23-9-8-16/h2-7,10H,8-9H2,1H3/b7-6+.
What are the key properties of (E)-1-[4-(2-chloroethoxy)phenyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-one?
(E)-1-[4-(2-chloroethoxy)phenyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-one has a molecular weight of 335.75 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-chloroethoxy)phenyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 24843709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).