1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate

C23H23N3O5 — CID 53357343

IUPAC1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESCc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H23N3O5/c1-17(15-25-18(2)24-14-22(25)26(28)29)31-23(27)13-10-19-8-11-21(12-9-19)30-16-20-6-4-3-5-7-20/h3-14,17H,15-16H2,1-2H3/b13-10+
InChIKeyCKCCYKSNUXDCHG-JLHYYAGUSA-N
MW421.45 g/mol
LogP4.32
Rot. Bonds9

About 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate

1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 53357343) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID53357343
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESCc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H23N3O5/c1-17(15-25-18(2)24-14-22(25)26(28)29)31-23(27)13-10-19-8-11-21(12-9-19)30-16-20-6-4-3-5-7-20/h3-14,17H,15-16H2,1-2H3/b13-10+
InChIKeyCKCCYKSNUXDCHG-JLHYYAGUSA-N
XLogP4.32
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate 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 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate (CID 53357343) is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate is Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is CKCCYKSNUXDCHG-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-17(15-25-18(2)24-14-22(25)26(28)29)31-23(27)13-10-19-8-11-21(12-9-19)30-16-20-6-4-3-5-7-20/h3-14,17H,15-16H2,1-2H3/b13-10+.
What are the key properties of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 421.45 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 53357343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).