methyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate

C22H25NO4 — CID 132504518

IUPACmethyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(C)C(=O)c2cccc(OCC=C(C)C)c2)cc1
InChIInChI=1S/C22H25NO4/c1-15(2)12-13-27-20-7-5-6-18(14-20)21(24)16(3)23-19-10-8-17(9-11-19)22(25)26-4/h5-12,14,16,23H,13H2,1-4H3
InChIKeyUCBFPTVUCDGXIR-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.50
Rot. Bonds8

About methyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate

methyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate (PubChem CID 132504518) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate
PubChem CID132504518
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namemethyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(C)C(=O)c2cccc(OCC=C(C)C)c2)cc1
InChIInChI=1S/C22H25NO4/c1-15(2)12-13-27-20-7-5-6-18(14-20)21(24)16(3)23-19-10-8-17(9-11-19)22(25)26-4/h5-12,14,16,23H,13H2,1-4H3
InChIKeyUCBFPTVUCDGXIR-UHFFFAOYSA-N
XLogP4.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate (CID 132504518) is methyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate is COC(=O)c1ccc(NC(C)C(=O)c2cccc(OCC=C(C)C)c2)cc1.
What is the InChIKey of methyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate?
The InChIKey is UCBFPTVUCDGXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15(2)12-13-27-20-7-5-6-18(14-20)21(24)16(3)23-19-10-8-17(9-11-19)22(25)26-4/h5-12,14,16,23H,13H2,1-4H3.
What are the key properties of methyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate?
methyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate has a molecular weight of 367.45 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate is sourced from PubChem (CID 132504518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).