ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate

C20H21NO3 — CID 5388469

IUPACethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(N(C)C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C20H21NO3/c1-4-24-20(23)18(19(22)16-8-6-5-7-9-16)14-15-10-12-17(13-11-15)21(2)3/h5-14H,4H2,1-3H3/b18-14+
InChIKeyGHYSXLNTBFADFP-NBVRZTHBSA-N
MW323.39 g/mol
LogP3.58
Rot. Bonds6

About ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate

ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 5388469) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID5388469
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nameethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(N(C)C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C20H21NO3/c1-4-24-20(23)18(19(22)16-8-6-5-7-9-16)14-15-10-12-17(13-11-15)21(2)3/h5-14H,4H2,1-3H3/b18-14+
InChIKeyGHYSXLNTBFADFP-NBVRZTHBSA-N
XLogP3.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477
diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139627313
ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 86602399
ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
CID 6172846
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (E)-2-(diethylamino)-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 6054596
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate
CID 11624221
ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate
CID 141175136
ethyl 2-oxo-2-phenylacetate
CID 15349

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 5388469) is ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate is CCOC(=O)/C(=C/c1ccc(N(C)C)cc1)C(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is GHYSXLNTBFADFP-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H21NO3/c1-4-24-20(23)18(19(22)16-8-6-5-7-9-16)14-15-10-12-17(13-11-15)21(2)3/h5-14H,4H2,1-3H3/b18-14+.
What are the key properties of ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate?
ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 323.39 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 5388469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).