2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one

C20H21NO4 — CID 71966585

IUPAC2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
SMILESCCNc1ccccc(C(=O)C=Cc2cccc(OC)c2OC)c1=O
InChIInChI=1S/C20H21NO4/c1-4-21-16-10-6-5-9-15(19(16)23)17(22)13-12-14-8-7-11-18(24-2)20(14)25-3/h5-13H,4H2,1-3H3,(H,21,23)
InChIKeyDXXCJFHMKLUMMI-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.39
Rot. Bonds7

About 2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one

2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one (PubChem CID 71966585) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
PubChem CID71966585
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
SMILESCCNc1ccccc(C(=O)C=Cc2cccc(OC)c2OC)c1=O
InChIInChI=1S/C20H21NO4/c1-4-21-16-10-6-5-9-15(19(16)23)17(22)13-12-14-8-7-11-18(24-2)20(14)25-3/h5-13H,4H2,1-3H3,(H,21,23)
InChIKeyDXXCJFHMKLUMMI-UHFFFAOYSA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
CID 24824998
2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
CID 71966586
(E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 7947000
(E)-3-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 9448295
4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
CID 71966539
(E)-1-(2-hydroxyphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887381
(E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 75362881
(E)-3-(2,3-dimethoxyphenyl)-N-(2-phenylphenyl)prop-2-enamide
CID 2431859
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587262
(E)-3-(2,3-dimethoxyphenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163798
1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea
CID 11188838
2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
CID 71966616

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one (CID 71966585) is 2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one is CCNc1ccccc(C(=O)C=Cc2cccc(OC)c2OC)c1=O.
What is the InChIKey of 2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one?
The InChIKey is DXXCJFHMKLUMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-4-21-16-10-6-5-9-15(19(16)23)17(22)13-12-14-8-7-11-18(24-2)20(14)25-3/h5-13H,4H2,1-3H3,(H,21,23).
What are the key properties of 2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one?
2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one has a molecular weight of 339.39 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 71966585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).