(2,6-dimethoxyphenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate

C15H17NO5 — CID 91721580

IUPAC(2,6-dimethoxyphenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
SMILESC=CCNC(=O)/C=C/C(=O)Oc1c(OC)cccc1OC
InChIInChI=1S/C15H17NO5/c1-4-10-16-13(17)8-9-14(18)21-15-11(19-2)6-5-7-12(15)20-3/h4-9H,1,10H2,2-3H3,(H,16,17)/b9-8+
InChIKeyPGCWKNKGGMFTEF-CMDGGOBGSA-N
MW291.30 g/mol
LogP1.47
Rot. Bonds7

About (2,6-dimethoxyphenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate

(2,6-dimethoxyphenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate (PubChem CID 91721580) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
PubChem CID91721580
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(2,6-dimethoxyphenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
SMILESC=CCNC(=O)/C=C/C(=O)Oc1c(OC)cccc1OC
InChIInChI=1S/C15H17NO5/c1-4-10-16-13(17)8-9-14(18)21-15-11(19-2)6-5-7-12(15)20-3/h4-9H,1,10H2,2-3H3,(H,16,17)/b9-8+
InChIKeyPGCWKNKGGMFTEF-CMDGGOBGSA-N
XLogP1.47
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 9207550
2,6-dimethoxy-N-prop-2-enylbenzamide
CID 3569670
(2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
CID 91715827
(4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
CID 91715826
4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91721494
2,3,4-trimethoxy-N-prop-2-enylbenzamide
CID 7971428
3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 28119
2-methoxy-N-prop-2-enylbenzamide
CID 4063222
N'-[(2,3-dimethoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 2249697
[2-methoxy-6-[(2-methylpropan-2-yl)oxy]phenyl] prop-2-enoate
CID 166044944
4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91721489
(E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide
CID 6233109

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate?
The IUPAC name of (2,6-dimethoxyphenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate (CID 91721580) is (2,6-dimethoxyphenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate.
What is the SMILES notation for (2,6-dimethoxyphenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate?
The canonical SMILES for (2,6-dimethoxyphenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate is C=CCNC(=O)/C=C/C(=O)Oc1c(OC)cccc1OC.
What is the InChIKey of (2,6-dimethoxyphenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate?
The InChIKey is PGCWKNKGGMFTEF-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H17NO5/c1-4-10-16-13(17)8-9-14(18)21-15-11(19-2)6-5-7-12(15)20-3/h4-9H,1,10H2,2-3H3,(H,16,17)/b9-8+.
What are the key properties of (2,6-dimethoxyphenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate?
(2,6-dimethoxyphenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate has a molecular weight of 291.30 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate is sourced from PubChem (CID 91721580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).