ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate

C16H19NO5 — CID 102597026

IUPACethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C(=C\N(C)C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C16H19NO5/c1-5-22-16(20)15(19)13(10-17(2)3)14(18)11-6-8-12(21-4)9-7-11/h6-10H,5H2,1-4H3/b13-10-
InChIKeyAEBWEPZMUPOCIG-RAXLEYEMSA-N
MW305.33 g/mol
LogP1.46
Rot. Bonds7

About ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate

ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate (PubChem CID 102597026) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate
PubChem CID102597026
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Nameethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C(=C\N(C)C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C16H19NO5/c1-5-22-16(20)15(19)13(10-17(2)3)14(18)11-6-8-12(21-4)9-7-11/h6-10H,5H2,1-4H3/b13-10-
InChIKeyAEBWEPZMUPOCIG-RAXLEYEMSA-N
XLogP1.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate (CID 102597026) is ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate is CCOC(=O)C(=O)/C(=C\N(C)C)C(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate?
The InChIKey is AEBWEPZMUPOCIG-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H19NO5/c1-5-22-16(20)15(19)13(10-17(2)3)14(18)11-6-8-12(21-4)9-7-11/h6-10H,5H2,1-4H3/b13-10-.
What are the key properties of ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate?
ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate has a molecular weight of 305.33 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate is sourced from PubChem (CID 102597026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).