1-O-ethyl 3-O-(1-phenylethyl) (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate

C20H27NO4 — CID 89130852

IUPAC1-O-ethyl 3-O-(1-phenylethyl) (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate
SMILESCCOC(=O)/C(=C\C=C\N(CC)CC)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C20H27NO4/c1-5-21(6-2)15-11-14-18(19(22)24-7-3)20(23)25-16(4)17-12-9-8-10-13-17/h8-16H,5-7H2,1-4H3/b15-11+,18-14+
InChIKeyAMHRVXMMASNWOA-DPWLMTOISA-N
MW345.44 g/mol
LogP3.64
Rot. Bonds9

About 1-O-ethyl 3-O-(1-phenylethyl) (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate

1-O-ethyl 3-O-(1-phenylethyl) (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate (PubChem CID 89130852) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(1-phenylethyl) (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(1-phenylethyl) (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate
PubChem CID89130852
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name1-O-ethyl 3-O-(1-phenylethyl) (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate
SMILESCCOC(=O)/C(=C\C=C\N(CC)CC)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C20H27NO4/c1-5-21(6-2)15-11-14-18(19(22)24-7-3)20(23)25-16(4)17-12-9-8-10-13-17/h8-16H,5-7H2,1-4H3/b15-11+,18-14+
InChIKeyAMHRVXMMASNWOA-DPWLMTOISA-N
XLogP3.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(2S)-2-phenylpropylidene]propanedioate
CID 101044093
ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58911992
ethyl 2-ethyl-4-phenylpent-2-enoate
CID 123338226
ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
CID 54395439
ethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride
CID 175493317
ethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol
CID 158052477
ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate
CID 22590329
1-phenylethyl 3-methyl-2-methylidenepentanoate
CID 118040236
diethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate
CID 132534724
[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698
1-O-ethyl 2-O-[1-(N-phenylanilino)ethyl] oxalate
CID 140981950
ethyl 3-oxobutanoate;1-phenylethyl acetate
CID 159161470

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(1-phenylethyl) (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate?
The IUPAC name of 1-O-ethyl 3-O-(1-phenylethyl) (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate (CID 89130852) is 1-O-ethyl 3-O-(1-phenylethyl) (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(1-phenylethyl) (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(1-phenylethyl) (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate is CCOC(=O)/C(=C\C=C\N(CC)CC)C(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-O-ethyl 3-O-(1-phenylethyl) (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate?
The InChIKey is AMHRVXMMASNWOA-DPWLMTOISA-N. The full InChI is InChI=1S/C20H27NO4/c1-5-21(6-2)15-11-14-18(19(22)24-7-3)20(23)25-16(4)17-12-9-8-10-13-17/h8-16H,5-7H2,1-4H3/b15-11+,18-14+.
What are the key properties of 1-O-ethyl 3-O-(1-phenylethyl) (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate?
1-O-ethyl 3-O-(1-phenylethyl) (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate has a molecular weight of 345.44 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(1-phenylethyl) (2E)-2-[(E)-3-(diethylamino)prop-2-enylidene]propanedioate is sourced from PubChem (CID 89130852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).