(E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one

C12H14ClNO2 — CID 100936418

IUPAC(E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one
SMILESCCO/C(=C/C(=O)c1ccc(Cl)cc1)NC
InChIInChI=1S/C12H14ClNO2/c1-3-16-12(14-2)8-11(15)9-4-6-10(13)7-5-9/h4-8,14H,3H2,1-2H3/b12-8+
InChIKeyKRPCJTCTHOGPGN-XYOKQWHBSA-N
MW239.70 g/mol
LogP2.62
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one (PubChem CID 100936418) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one
PubChem CID100936418
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one
SMILESCCO/C(=C/C(=O)c1ccc(Cl)cc1)NC
InChIInChI=1S/C12H14ClNO2/c1-3-16-12(14-2)8-11(15)9-4-6-10(13)7-5-9/h4-8,14H,3H2,1-2H3/b12-8+
InChIKeyKRPCJTCTHOGPGN-XYOKQWHBSA-N
XLogP2.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate
CID 13295304
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate
CID 39346920
1-(4-chlorophenyl)-3-methylbut-2-en-1-one
CID 15164203
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one
CID 799424
ethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 781815
(Z)-2-(4-chlorophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 141256904
ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate
CID 100940925
ethyl (Z)-3-acetamido-3-(4-chlorophenyl)prop-2-enoate
CID 11334658
[3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium
CID 154555757
(Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 15111758

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one (CID 100936418) is (E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one is CCO/C(=C/C(=O)c1ccc(Cl)cc1)NC.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one?
The InChIKey is KRPCJTCTHOGPGN-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-3-16-12(14-2)8-11(15)9-4-6-10(13)7-5-9/h4-8,14H,3H2,1-2H3/b12-8+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one has a molecular weight of 239.70 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one is sourced from PubChem (CID 100936418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).