(E)-3-(dimethylamino)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one

C14H19NO5 — CID 176889406

IUPAC(E)-3-(dimethylamino)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one
SMILESCOCOc1ccc(C(=O)/C=C/N(C)C)c(O)c1OC
InChIInChI=1S/C14H19NO5/c1-15(2)8-7-11(16)10-5-6-12(20-9-18-3)14(19-4)13(10)17/h5-8,17H,9H2,1-4H3/b8-7+
InChIKeyXMAUJNZQPCWIII-BQYQJAHWSA-N
MW281.31 g/mol
LogP1.64
Rot. Bonds7

About (E)-3-(dimethylamino)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one

(E)-3-(dimethylamino)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one (PubChem CID 176889406) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one
PubChem CID176889406
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(E)-3-(dimethylamino)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one
SMILESCOCOc1ccc(C(=O)/C=C/N(C)C)c(O)c1OC
InChIInChI=1S/C14H19NO5/c1-15(2)8-7-11(16)10-5-6-12(20-9-18-3)14(19-4)13(10)17/h5-8,17H,9H2,1-4H3/b8-7+
InChIKeyXMAUJNZQPCWIII-BQYQJAHWSA-N
XLogP1.64
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]-3-[6-(methoxymethoxy)-1,3-benzodioxol-5-yl]prop-2-en-1-one
CID 10905855
1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one
CID 70517887
(E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 59999680
1-(2-hydroxy-3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 71440077
(E)-3-(dimethylamino)-1-[5-(methoxymethoxy)-2-phenylmethoxy-4-pyridinyl]prop-2-en-1-one
CID 155338392
(Z)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529821
(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1481362
(E)-3-(dimethylamino)-1-(4-fluoro-2-hydroxy-3-methylphenyl)prop-2-en-1-one
CID 134891846
(Z)-3-(dimethylamino)-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 59066356
(E)-1-(3-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 175406872
(E)-3-(dimethylamino)-1-(3-fluoro-2-hydroxyphenyl)prop-2-en-1-one
CID 11608167
(E)-3-[4-(diethoxymethyl)phenyl]-1-(4-hydroperoxy-2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 164861243

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one (CID 176889406) is (E)-3-(dimethylamino)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one is COCOc1ccc(C(=O)/C=C/N(C)C)c(O)c1OC.
What is the InChIKey of (E)-3-(dimethylamino)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one?
The InChIKey is XMAUJNZQPCWIII-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H19NO5/c1-15(2)8-7-11(16)10-5-6-12(20-9-18-3)14(19-4)13(10)17/h5-8,17H,9H2,1-4H3/b8-7+.
What are the key properties of (E)-3-(dimethylamino)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one?
(E)-3-(dimethylamino)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one has a molecular weight of 281.31 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 176889406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).