methyl 2-[[(Z)-1-(2-chlorophenoxy)-3-ethoxy-3-oxoprop-1-enyl]amino]-5,5-dimethylhexanoate

C20H28ClNO5 — CID 67504384

IUPACmethyl 2-[[(Z)-1-(2-chlorophenoxy)-3-ethoxy-3-oxoprop-1-enyl]amino]-5,5-dimethylhexanoate
SMILESCCOC(=O)/C=C(/NC(CCC(C)(C)C)C(=O)OC)Oc1ccccc1Cl
InChIInChI=1S/C20H28ClNO5/c1-6-26-18(23)13-17(27-16-10-8-7-9-14(16)21)22-15(19(24)25-5)11-12-20(2,3)4/h7-10,13,15,22H,6,11-12H2,1-5H3/b17-13-
InChIKeyXUAGOGPYPPJXIF-LGMDPLHJSA-N
MW397.90 g/mol
LogP4.08
Rot. Bonds9

About methyl 2-[[(Z)-1-(2-chlorophenoxy)-3-ethoxy-3-oxoprop-1-enyl]amino]-5,5-dimethylhexanoate

methyl 2-[[(Z)-1-(2-chlorophenoxy)-3-ethoxy-3-oxoprop-1-enyl]amino]-5,5-dimethylhexanoate (PubChem CID 67504384) has the molecular formula C20H28ClNO5 and a molecular weight of 397.90 g/mol. Its IUPAC name is methyl 2-[[(Z)-1-(2-chlorophenoxy)-3-ethoxy-3-oxoprop-1-enyl]amino]-5,5-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-1-(2-chlorophenoxy)-3-ethoxy-3-oxoprop-1-enyl]amino]-5,5-dimethylhexanoate
PubChem CID67504384
Molecular FormulaC20H28ClNO5
Molecular Weight397.90 g/mol
Exact Mass397.17
IUPAC Namemethyl 2-[[(Z)-1-(2-chlorophenoxy)-3-ethoxy-3-oxoprop-1-enyl]amino]-5,5-dimethylhexanoate
SMILESCCOC(=O)/C=C(/NC(CCC(C)(C)C)C(=O)OC)Oc1ccccc1Cl
InChIInChI=1S/C20H28ClNO5/c1-6-26-18(23)13-17(27-16-10-8-7-9-14(16)21)22-15(19(24)25-5)11-12-20(2,3)4/h7-10,13,15,22H,6,11-12H2,1-5H3/b17-13-
InChIKeyXUAGOGPYPPJXIF-LGMDPLHJSA-N
XLogP4.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[(Z)-1-(2-chlorophenoxy)-3-ethoxy-3-oxoprop-1-enyl]amino]-5,5-dimethylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate
CID 141377134
ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate
CID 66894720
methyl (2S)-2-[[2-(2-chlorophenoxy)-4-oxo-4-propoxybut-2-enyl]amino]-4,4-difluoropentanoate
CID 66893519
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694
ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate
CID 66895070
ethyl 5-(2-chlorophenyl)-3-methoxypenta-2,4-dienoate
CID 54351408
(2-chlorophenyl) N-(2-aminopropyl)carbamate
CID 83823727
diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate
CID 91547923
(2-chlorophenyl) 2-methoxyacetate
CID 542147
ethyl 3-(2,6-dichlorophenyl)-3-hydroxyprop-2-enoate
CID 169410059
N-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide
CID 7025439
2-[(2-chlorophenoxy)carbonylamino]propanoic acid
CID 83825067

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-1-(2-chlorophenoxy)-3-ethoxy-3-oxoprop-1-enyl]amino]-5,5-dimethylhexanoate?
The IUPAC name of methyl 2-[[(Z)-1-(2-chlorophenoxy)-3-ethoxy-3-oxoprop-1-enyl]amino]-5,5-dimethylhexanoate (CID 67504384) is methyl 2-[[(Z)-1-(2-chlorophenoxy)-3-ethoxy-3-oxoprop-1-enyl]amino]-5,5-dimethylhexanoate.
What is the SMILES notation for methyl 2-[[(Z)-1-(2-chlorophenoxy)-3-ethoxy-3-oxoprop-1-enyl]amino]-5,5-dimethylhexanoate?
The canonical SMILES for methyl 2-[[(Z)-1-(2-chlorophenoxy)-3-ethoxy-3-oxoprop-1-enyl]amino]-5,5-dimethylhexanoate is CCOC(=O)/C=C(/NC(CCC(C)(C)C)C(=O)OC)Oc1ccccc1Cl.
What is the InChIKey of methyl 2-[[(Z)-1-(2-chlorophenoxy)-3-ethoxy-3-oxoprop-1-enyl]amino]-5,5-dimethylhexanoate?
The InChIKey is XUAGOGPYPPJXIF-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H28ClNO5/c1-6-26-18(23)13-17(27-16-10-8-7-9-14(16)21)22-15(19(24)25-5)11-12-20(2,3)4/h7-10,13,15,22H,6,11-12H2,1-5H3/b17-13-.
What are the key properties of methyl 2-[[(Z)-1-(2-chlorophenoxy)-3-ethoxy-3-oxoprop-1-enyl]amino]-5,5-dimethylhexanoate?
methyl 2-[[(Z)-1-(2-chlorophenoxy)-3-ethoxy-3-oxoprop-1-enyl]amino]-5,5-dimethylhexanoate has a molecular weight of 397.90 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-1-(2-chlorophenoxy)-3-ethoxy-3-oxoprop-1-enyl]amino]-5,5-dimethylhexanoate is sourced from PubChem (CID 67504384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).