(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione;2-phenylmethoxyacetyl chloride

C30H39ClN2O6 — CID 161309703

IUPAC(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione;2-phenylmethoxyacetyl chloride
SMILESCC(=O)/C(=C\N(C)C)C(=O)COCc1ccccc1.CC(=O)/C=C/N(C)C.O=C(Cl)COCc1ccccc1
InChIInChI=1S/C15H19NO3.C9H9ClO2.C6H11NO/c1-12(17)14(9-16(2)3)15(18)11-19-10-13-7-5-4-6-8-13;10-9(11)7-12-6-8-4-2-1-3-5-8;1-6(8)4-5-7(2)3/h4-9H,10-11H2,1-3H3;1-5H,6-7H2;4-5H,1-3H3/b14-9+;;5-4+
InChIKeyVISJLBDEFPZDQK-UJTIZTNHSA-N
MW559.10 g/mol
LogP4.43
Rot. Bonds13

About (E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione;2-phenylmethoxyacetyl chloride

(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione;2-phenylmethoxyacetyl chloride (PubChem CID 161309703) has the molecular formula C30H39ClN2O6 and a molecular weight of 559.10 g/mol. Its IUPAC name is (E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione;2-phenylmethoxyacetyl chloride.

Molecular Properties

Compound Name(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione;2-phenylmethoxyacetyl chloride
PubChem CID161309703
Molecular FormulaC30H39ClN2O6
Molecular Weight559.10 g/mol
Exact Mass558.25
IUPAC Name(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione;2-phenylmethoxyacetyl chloride
SMILESCC(=O)/C(=C\N(C)C)C(=O)COCc1ccccc1.CC(=O)/C=C/N(C)C.O=C(Cl)COCc1ccccc1
InChIInChI=1S/C15H19NO3.C9H9ClO2.C6H11NO/c1-12(17)14(9-16(2)3)15(18)11-19-10-13-7-5-4-6-8-13;10-9(11)7-12-6-8-4-2-1-3-5-8;1-6(8)4-5-7(2)3/h4-9H,10-11H2,1-3H3;1-5H,6-7H2;4-5H,1-3H3/b14-9+;;5-4+
InChIKeyVISJLBDEFPZDQK-UJTIZTNHSA-N
XLogP4.43
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.10
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

5-acetyl-N-(2-methoxyethyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carboxylic acid;5-acetyl-2-(2-phenylethyl)-3-phenylmethoxypyran-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione
CID 162024264
1-chloro-4-phenylmethoxybutane-2,3-dione
CID 87706836
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
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CID 175214238
2-[(Z)-1-(dimethylamino)-3-oxo-4-phenylmethoxybut-1-en-2-yl]-3-nitrobenzoic acid
CID 18355089
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CID 86175241
(E)-4-phenylmethoxybut-3-en-2-one
CID 5368274
2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid
CID 175175859
tert-butyl (2E)-2-(dimethylaminomethylidene)-3-oxo-4-phenylmethoxybutanoate;5-O-tert-butyl 2-O-ethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate
CID 158273272
1-(methylamino)-3-phenylmethoxypropan-2-one
CID 143048834
3-amino-4-(2-phenylmethoxyacetyl)cyclobut-3-ene-1,2-dione
CID 142659143
sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione;2-phenylmethoxyacetyl chloride?
The IUPAC name of (E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione;2-phenylmethoxyacetyl chloride (CID 161309703) is (E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione;2-phenylmethoxyacetyl chloride.
What is the SMILES notation for (E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione;2-phenylmethoxyacetyl chloride?
The canonical SMILES for (E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione;2-phenylmethoxyacetyl chloride is CC(=O)/C(=C\N(C)C)C(=O)COCc1ccccc1.CC(=O)/C=C/N(C)C.O=C(Cl)COCc1ccccc1.
What is the InChIKey of (E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione;2-phenylmethoxyacetyl chloride?
The InChIKey is VISJLBDEFPZDQK-UJTIZTNHSA-N. The full InChI is InChI=1S/C15H19NO3.C9H9ClO2.C6H11NO/c1-12(17)14(9-16(2)3)15(18)11-19-10-13-7-5-4-6-8-13;10-9(11)7-12-6-8-4-2-1-3-5-8;1-6(8)4-5-7(2)3/h4-9H,10-11H2,1-3H3;1-5H,6-7H2;4-5H,1-3H3/b14-9+;;5-4+.
What are the key properties of (E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione;2-phenylmethoxyacetyl chloride?
(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione;2-phenylmethoxyacetyl chloride has a molecular weight of 559.10 g/mol, XLogP of 4.43, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione;2-phenylmethoxyacetyl chloride is sourced from PubChem (CID 161309703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).