methyl 2-cycloheptyl-3-(4-methoxyanilino)-3-oxopropanoate

C18H25NO4 — CID 2945254

IUPACmethyl 2-cycloheptyl-3-(4-methoxyanilino)-3-oxopropanoate
SMILESCOC(=O)C(C(=O)Nc1ccc(OC)cc1)C1CCCCCC1
InChIInChI=1S/C18H25NO4/c1-22-15-11-9-14(10-12-15)19-17(20)16(18(21)23-2)13-7-5-3-4-6-8-13/h9-13,16H,3-8H2,1-2H3,(H,19,20)
InChIKeyUGKFSFWEMDJRIF-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.39
Rot. Bonds5

About methyl 2-cycloheptyl-3-(4-methoxyanilino)-3-oxopropanoate

methyl 2-cycloheptyl-3-(4-methoxyanilino)-3-oxopropanoate (PubChem CID 2945254) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 2-cycloheptyl-3-(4-methoxyanilino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-cycloheptyl-3-(4-methoxyanilino)-3-oxopropanoate
PubChem CID2945254
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namemethyl 2-cycloheptyl-3-(4-methoxyanilino)-3-oxopropanoate
SMILESCOC(=O)C(C(=O)Nc1ccc(OC)cc1)C1CCCCCC1
InChIInChI=1S/C18H25NO4/c1-22-15-11-9-14(10-12-15)19-17(20)16(18(21)23-2)13-7-5-3-4-6-8-13/h9-13,16H,3-8H2,1-2H3,(H,19,20)
InChIKeyUGKFSFWEMDJRIF-UHFFFAOYSA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cycloheptyl-3-(4-methoxyanilino)-3-oxopropanoate?
The IUPAC name of methyl 2-cycloheptyl-3-(4-methoxyanilino)-3-oxopropanoate (CID 2945254) is methyl 2-cycloheptyl-3-(4-methoxyanilino)-3-oxopropanoate.
What is the SMILES notation for methyl 2-cycloheptyl-3-(4-methoxyanilino)-3-oxopropanoate?
The canonical SMILES for methyl 2-cycloheptyl-3-(4-methoxyanilino)-3-oxopropanoate is COC(=O)C(C(=O)Nc1ccc(OC)cc1)C1CCCCCC1.
What is the InChIKey of methyl 2-cycloheptyl-3-(4-methoxyanilino)-3-oxopropanoate?
The InChIKey is UGKFSFWEMDJRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-22-15-11-9-14(10-12-15)19-17(20)16(18(21)23-2)13-7-5-3-4-6-8-13/h9-13,16H,3-8H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-cycloheptyl-3-(4-methoxyanilino)-3-oxopropanoate?
methyl 2-cycloheptyl-3-(4-methoxyanilino)-3-oxopropanoate has a molecular weight of 319.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cycloheptyl-3-(4-methoxyanilino)-3-oxopropanoate is sourced from PubChem (CID 2945254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).