methyl (E)-2-[4-(dimethylcarbamoyloxy)benzoyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate

C18H18N4O7 — CID 67617795

IUPACmethyl (E)-2-[4-(dimethylcarbamoyloxy)benzoyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ncc([N+](=O)[O-])n1C)C(=O)c1ccc(OC(=O)N(C)C)cc1
InChIInChI=1S/C18H18N4O7/c1-20(2)18(25)29-12-7-5-11(6-8-12)16(23)13(17(24)28-4)9-14-19-10-15(21(14)3)22(26)27/h5-10H,1-4H3/b13-9+
InChIKeyXPTIAFRUWTWVOI-UKTHLTGXSA-N
MW402.36 g/mol
LogP1.83
Rot. Bonds6

About methyl (E)-2-[4-(dimethylcarbamoyloxy)benzoyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate

methyl (E)-2-[4-(dimethylcarbamoyloxy)benzoyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate (PubChem CID 67617795) has the molecular formula C18H18N4O7 and a molecular weight of 402.36 g/mol. Its IUPAC name is methyl (E)-2-[4-(dimethylcarbamoyloxy)benzoyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[4-(dimethylcarbamoyloxy)benzoyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate
PubChem CID67617795
Molecular FormulaC18H18N4O7
Molecular Weight402.36 g/mol
Exact Mass402.12
IUPAC Namemethyl (E)-2-[4-(dimethylcarbamoyloxy)benzoyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ncc([N+](=O)[O-])n1C)C(=O)c1ccc(OC(=O)N(C)C)cc1
InChIInChI=1S/C18H18N4O7/c1-20(2)18(25)29-12-7-5-11(6-8-12)16(23)13(17(24)28-4)9-14-19-10-15(21(14)3)22(26)27/h5-10H,1-4H3/b13-9+
InChIKeyXPTIAFRUWTWVOI-UKTHLTGXSA-N
XLogP1.83
TPSA133.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 methyl (E)-2-[4-(dimethylcarbamoyloxy)benzoyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-[4-(dimethylcarbamoyloxy)benzoyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate (CID 67617795) is methyl (E)-2-[4-(dimethylcarbamoyloxy)benzoyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-[4-(dimethylcarbamoyloxy)benzoyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-[4-(dimethylcarbamoyloxy)benzoyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate is COC(=O)/C(=C/c1ncc([N+](=O)[O-])n1C)C(=O)c1ccc(OC(=O)N(C)C)cc1.
What is the InChIKey of methyl (E)-2-[4-(dimethylcarbamoyloxy)benzoyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate?
The InChIKey is XPTIAFRUWTWVOI-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H18N4O7/c1-20(2)18(25)29-12-7-5-11(6-8-12)16(23)13(17(24)28-4)9-14-19-10-15(21(14)3)22(26)27/h5-10H,1-4H3/b13-9+.
What are the key properties of methyl (E)-2-[4-(dimethylcarbamoyloxy)benzoyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate?
methyl (E)-2-[4-(dimethylcarbamoyloxy)benzoyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate has a molecular weight of 402.36 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[4-(dimethylcarbamoyloxy)benzoyl]-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate is sourced from PubChem (CID 67617795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).