ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate

C14H17NO3 — CID 12690142

IUPACethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1ccccc1
InChIInChI=1S/C14H17NO3/c1-4-18-14(17)12(10-15(2)3)13(16)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3/b12-10-
InChIKeyYBFKACALUIUGHN-BENRWUELSA-N
MW247.29 g/mol
LogP1.88
Rot. Bonds5

About ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate

ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate (PubChem CID 12690142) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate
PubChem CID12690142
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1ccccc1
InChIInChI=1S/C14H17NO3/c1-4-18-14(17)12(10-15(2)3)13(16)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3/b12-10-
InChIKeyYBFKACALUIUGHN-BENRWUELSA-N
XLogP1.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate (CID 12690142) is ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate is CCOC(=O)/C(=C\N(C)C)C(=O)c1ccccc1.
What is the InChIKey of ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate?
The InChIKey is YBFKACALUIUGHN-BENRWUELSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-18-14(17)12(10-15(2)3)13(16)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3/b12-10-.
What are the key properties of ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate?
ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate has a molecular weight of 247.29 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-benzoyl-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 12690142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).