3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one

C14H18O4 — CID 73015707

IUPAC3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(C=C(C)C(C)=O)c(OC)c1OC
InChIInChI=1S/C14H18O4/c1-9(10(2)15)8-11-6-7-12(16-3)14(18-5)13(11)17-4/h6-8H,1-5H3
InChIKeyHNZGFXLKVQYMKN-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.70
Rot. Bonds5

About 3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one

3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one (PubChem CID 73015707) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one
PubChem CID73015707
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(C=C(C)C(C)=O)c(OC)c1OC
InChIInChI=1S/C14H18O4/c1-9(10(2)15)8-11-6-7-12(16-3)14(18-5)13(11)17-4/h6-8H,1-5H3
InChIKeyHNZGFXLKVQYMKN-UHFFFAOYSA-N
XLogP2.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-3-(2,3,4-trimethoxyphenyl)prop-2-enoate
CID 73071521
1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
CID 6537121
1-(2,2-diphenylethenyl)-2,3,4-trimethoxybenzene
CID 71322184
1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene
CID 79324290
(E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 88796286
(E)-2-cyano-N,N-dimethyl-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 102471104
2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 91265827
2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
CID 139651180
N-tert-butyl-2-methyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-amine
CID 79343823
1,2,3-trimethoxy-4-[(Z)-prop-1-enyl]benzene
CID 20839497
1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848600
(E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 59044578

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one?
The IUPAC name of 3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one (CID 73015707) is 3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one.
What is the SMILES notation for 3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one?
The canonical SMILES for 3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one is COc1ccc(C=C(C)C(C)=O)c(OC)c1OC.
What is the InChIKey of 3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one?
The InChIKey is HNZGFXLKVQYMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(10(2)15)8-11-6-7-12(16-3)14(18-5)13(11)17-4/h6-8H,1-5H3.
What are the key properties of 3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one?
3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one has a molecular weight of 250.29 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 73015707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).