ethyl 3-(dimethylamino)-2-phenylhept-4-enoate

C17H25NO2 — CID 154230488

IUPACethyl 3-(dimethylamino)-2-phenylhept-4-enoate
SMILESCCC=CC(C(C(=O)OCC)c1ccccc1)N(C)C
InChIInChI=1S/C17H25NO2/c1-5-7-13-15(18(3)4)16(17(19)20-6-2)14-11-9-8-10-12-14/h7-13,15-16H,5-6H2,1-4H3
InChIKeyLDJDOCODGSEIGN-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.23
Rot. Bonds7

About ethyl 3-(dimethylamino)-2-phenylhept-4-enoate

ethyl 3-(dimethylamino)-2-phenylhept-4-enoate (PubChem CID 154230488) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethyl 3-(dimethylamino)-2-phenylhept-4-enoate.

Molecular Properties

Compound Nameethyl 3-(dimethylamino)-2-phenylhept-4-enoate
PubChem CID154230488
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameethyl 3-(dimethylamino)-2-phenylhept-4-enoate
SMILESCCC=CC(C(C(=O)OCC)c1ccccc1)N(C)C
InChIInChI=1S/C17H25NO2/c1-5-7-13-15(18(3)4)16(17(19)20-6-2)14-11-9-8-10-12-14/h7-13,15-16H,5-6H2,1-4H3
InChIKeyLDJDOCODGSEIGN-UHFFFAOYSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate
CID 14241585
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate
CID 146314690
ethyl 5-phenylhex-3-enoate
CID 71407022
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl (2R,3R)-3-hydroxy-2-phenyl-4-phenylmethoxybutanoate
CID 100958275
ethyl (2S,3S)-3-hydroxy-2-phenyl-4-phenylmethoxybutanoate
CID 100958276
ethyl 3-oxo-2-phenylpentanoate
CID 57306037
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
diethyl 3-oxo-2-phenylpentanedioate
CID 22022915

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylamino)-2-phenylhept-4-enoate?
The IUPAC name of ethyl 3-(dimethylamino)-2-phenylhept-4-enoate (CID 154230488) is ethyl 3-(dimethylamino)-2-phenylhept-4-enoate.
What is the SMILES notation for ethyl 3-(dimethylamino)-2-phenylhept-4-enoate?
The canonical SMILES for ethyl 3-(dimethylamino)-2-phenylhept-4-enoate is CCC=CC(C(C(=O)OCC)c1ccccc1)N(C)C.
What is the InChIKey of ethyl 3-(dimethylamino)-2-phenylhept-4-enoate?
The InChIKey is LDJDOCODGSEIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-5-7-13-15(18(3)4)16(17(19)20-6-2)14-11-9-8-10-12-14/h7-13,15-16H,5-6H2,1-4H3.
What are the key properties of ethyl 3-(dimethylamino)-2-phenylhept-4-enoate?
ethyl 3-(dimethylamino)-2-phenylhept-4-enoate has a molecular weight of 275.39 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylamino)-2-phenylhept-4-enoate is sourced from PubChem (CID 154230488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).