(1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one

C21H24N2O4 — CID 155537820

IUPAC(1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2nc(C)c(C)nc2C)cc(OC)c1OC
InChIInChI=1S/C21H24N2O4/c1-13-14(2)23-18(15(3)22-13)10-9-17(24)8-7-16-11-19(25-4)21(27-6)20(12-16)26-5/h7-12H,1-6H3/b8-7+,10-9+
InChIKeyNBGMGBHHJLPPOH-XBLVEGMJSA-N
MW368.43 g/mol
LogP3.72
Rot. Bonds7

About (1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one

(1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one (PubChem CID 155537820) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one
PubChem CID155537820
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2nc(C)c(C)nc2C)cc(OC)c1OC
InChIInChI=1S/C21H24N2O4/c1-13-14(2)23-18(15(3)22-13)10-9-17(24)8-7-16-11-19(25-4)21(27-6)20(12-16)26-5/h7-12H,1-6H3/b8-7+,10-9+
InChIKeyNBGMGBHHJLPPOH-XBLVEGMJSA-N
XLogP3.72
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231643
(1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one
CID 88867522
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536
1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
CID 67519396
3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 2897593
(1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 118731497
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one (CID 155537820) is (1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one is COc1cc(/C=C/C(=O)/C=C/c2nc(C)c(C)nc2C)cc(OC)c1OC.
What is the InChIKey of (1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one?
The InChIKey is NBGMGBHHJLPPOH-XBLVEGMJSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13-14(2)23-18(15(3)22-13)10-9-17(24)8-7-16-11-19(25-4)21(27-6)20(12-16)26-5/h7-12H,1-6H3/b8-7+,10-9+.
What are the key properties of (1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one?
(1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one has a molecular weight of 368.43 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 155537820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).