phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate

C14H17NO3 — CID 139635825

IUPACphenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate
SMILESCCN(CC)C(=O)/C=C\C(=O)Oc1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-15(4-2)13(16)10-11-14(17)18-12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/b11-10-
InChIKeyNKYBYQGDGUNAKD-KHPPLWFESA-N
MW247.29 g/mol
LogP2.02
Rot. Bonds5

About phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate

phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate (PubChem CID 139635825) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namephenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate
PubChem CID139635825
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namephenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate
SMILESCCN(CC)C(=O)/C=C\C(=O)Oc1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-15(4-2)13(16)10-11-14(17)18-12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/b11-10-
InChIKeyNKYBYQGDGUNAKD-KHPPLWFESA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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(E)-N,N-diethyl-4-phenylpent-2-enamide
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CID 161494205
ethane;phenyl 3-phenylprop-2-enoate
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4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate
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Frequently Asked Questions

What is the IUPAC name of phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate?
The IUPAC name of phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate (CID 139635825) is phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate.
What is the SMILES notation for phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate?
The canonical SMILES for phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate is CCN(CC)C(=O)/C=C\C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate?
The InChIKey is NKYBYQGDGUNAKD-KHPPLWFESA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-15(4-2)13(16)10-11-14(17)18-12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/b11-10-.
What are the key properties of phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate?
phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate has a molecular weight of 247.29 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 139635825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).