[4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate

C19H21ClN2O4 — CID 23350041

IUPAC[4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C19H21ClN2O4/c1-13(2)18(24)25-11-19(3,4)16(23)17(22-10-9-21-12-22)26-15-7-5-14(20)6-8-15/h5-10,12,17H,1,11H2,2-4H3
InChIKeyBLVWBBDBSFPVOX-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.83
Rot. Bonds8

About [4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate

[4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate (PubChem CID 23350041) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate
PubChem CID23350041
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name[4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C19H21ClN2O4/c1-13(2)18(24)25-11-19(3,4)16(23)17(22-10-9-21-12-22)26-15-7-5-14(20)6-8-15/h5-10,12,17H,1,11H2,2-4H3
InChIKeyBLVWBBDBSFPVOX-UHFFFAOYSA-N
XLogP3.83
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate (CID 23350041) is [4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1.
What is the InChIKey of [4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate?
The InChIKey is BLVWBBDBSFPVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-13(2)18(24)25-11-19(3,4)16(23)17(22-10-9-21-12-22)26-15-7-5-14(20)6-8-15/h5-10,12,17H,1,11H2,2-4H3.
What are the key properties of [4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate?
[4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate has a molecular weight of 376.84 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 23350041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).