methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate

C14H16O6 — CID 71350536

IUPACmethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
SMILESCOC(=O)C(=O)C=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H16O6/c1-17-11-7-9(5-6-10(15)14(16)20-4)8-12(18-2)13(11)19-3/h5-8H,1-4H3
InChIKeySMBFWLCCKYRMPX-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.47
Rot. Bonds6

About methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate

methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate (PubChem CID 71350536) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
PubChem CID71350536
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namemethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
SMILESCOC(=O)C(=O)C=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H16O6/c1-17-11-7-9(5-6-10(15)14(16)20-4)8-12(18-2)13(11)19-3/h5-8H,1-4H3
InChIKeySMBFWLCCKYRMPX-UHFFFAOYSA-N
XLogP1.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123132176
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 173037255
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907
N-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4549362
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate?
The IUPAC name of methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate (CID 71350536) is methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate.
What is the SMILES notation for methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate?
The canonical SMILES for methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate is COC(=O)C(=O)C=Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate?
The InChIKey is SMBFWLCCKYRMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-17-11-7-9(5-6-10(15)14(16)20-4)8-12(18-2)13(11)19-3/h5-8H,1-4H3.
What are the key properties of methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate?
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate has a molecular weight of 280.28 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate is sourced from PubChem (CID 71350536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).