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

C19H19NO4 — CID 24824998

IUPAC2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
SMILESCNc1ccccc(C(=O)/C=C/c2cccc(OC)c2OC)c1=O
InChIInChI=1S/C19H19NO4/c1-20-15-9-5-4-8-14(18(15)22)16(21)12-11-13-7-6-10-17(23-2)19(13)24-3/h4-12H,1-3H3,(H,20,22)/b12-11+
InChIKeyIYEWJOGCVSYGBW-VAWYXSNFSA-N
MW325.36 g/mol
LogP3.00
Rot. Bonds6

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

2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one (PubChem CID 24824998) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
PubChem CID24824998
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
SMILESCNc1ccccc(C(=O)/C=C/c2cccc(OC)c2OC)c1=O
InChIInChI=1S/C19H19NO4/c1-20-15-9-5-4-8-14(18(15)22)16(21)12-11-13-7-6-10-17(23-2)19(13)24-3/h4-12H,1-3H3,(H,20,22)/b12-11+
InChIKeyIYEWJOGCVSYGBW-VAWYXSNFSA-N
XLogP3.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.00
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-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
CID 71966585
(E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 7947000
2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
CID 71966616
2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one
CID 24824996
(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
(E)-3-(2,3-dimethoxyphenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163798
(E)-1-(2-hydroxyphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887381
1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea
CID 11188838
N'-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 4789480
3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 70557139
(E)-3-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 9448295

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one (CID 24824998) is 2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one is CNc1ccccc(C(=O)/C=C/c2cccc(OC)c2OC)c1=O.
What is the InChIKey of 2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one?
The InChIKey is IYEWJOGCVSYGBW-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H19NO4/c1-20-15-9-5-4-8-14(18(15)22)16(21)12-11-13-7-6-10-17(23-2)19(13)24-3/h4-12H,1-3H3,(H,20,22)/b12-11+.
What are the key properties of 2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one?
2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one has a molecular weight of 325.36 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 24824998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).