(4E)-4,6-dichloro-1-(ethylamino)-3-ethylidenehepta-4,6-dien-2-one

C11H15Cl2NO — CID 143116447

IUPAC(4E)-4,6-dichloro-1-(ethylamino)-3-ethylidenehepta-4,6-dien-2-one
SMILESC=C(Cl)/C=C(/Cl)C(=CC)C(=O)CNCC
InChIInChI=1S/C11H15Cl2NO/c1-4-9(10(13)6-8(3)12)11(15)7-14-5-2/h4,6,14H,3,5,7H2,1-2H3/b9-4?,10-6+
InChIKeyOYMOAUNYOWWZQF-CWLNOYFLSA-N
MW248.15 g/mol
LogP2.99
Rot. Bonds6

About (4E)-4,6-dichloro-1-(ethylamino)-3-ethylidenehepta-4,6-dien-2-one

(4E)-4,6-dichloro-1-(ethylamino)-3-ethylidenehepta-4,6-dien-2-one (PubChem CID 143116447) has the molecular formula C11H15Cl2NO and a molecular weight of 248.15 g/mol. Its IUPAC name is (4E)-4,6-dichloro-1-(ethylamino)-3-ethylidenehepta-4,6-dien-2-one.

Molecular Properties

Compound Name(4E)-4,6-dichloro-1-(ethylamino)-3-ethylidenehepta-4,6-dien-2-one
PubChem CID143116447
Molecular FormulaC11H15Cl2NO
Molecular Weight248.15 g/mol
Exact Mass247.05
IUPAC Name(4E)-4,6-dichloro-1-(ethylamino)-3-ethylidenehepta-4,6-dien-2-one
SMILESC=C(Cl)/C=C(/Cl)C(=CC)C(=O)CNCC
InChIInChI=1S/C11H15Cl2NO/c1-4-9(10(13)6-8(3)12)11(15)7-14-5-2/h4,6,14H,3,5,7H2,1-2H3/b9-4?,10-6+
InChIKeyOYMOAUNYOWWZQF-CWLNOYFLSA-N
XLogP2.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene
CID 142202434
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Frequently Asked Questions

What is the IUPAC name of (4E)-4,6-dichloro-1-(ethylamino)-3-ethylidenehepta-4,6-dien-2-one?
The IUPAC name of (4E)-4,6-dichloro-1-(ethylamino)-3-ethylidenehepta-4,6-dien-2-one (CID 143116447) is (4E)-4,6-dichloro-1-(ethylamino)-3-ethylidenehepta-4,6-dien-2-one.
What is the SMILES notation for (4E)-4,6-dichloro-1-(ethylamino)-3-ethylidenehepta-4,6-dien-2-one?
The canonical SMILES for (4E)-4,6-dichloro-1-(ethylamino)-3-ethylidenehepta-4,6-dien-2-one is C=C(Cl)/C=C(/Cl)C(=CC)C(=O)CNCC.
What is the InChIKey of (4E)-4,6-dichloro-1-(ethylamino)-3-ethylidenehepta-4,6-dien-2-one?
The InChIKey is OYMOAUNYOWWZQF-CWLNOYFLSA-N. The full InChI is InChI=1S/C11H15Cl2NO/c1-4-9(10(13)6-8(3)12)11(15)7-14-5-2/h4,6,14H,3,5,7H2,1-2H3/b9-4?,10-6+.
What are the key properties of (4E)-4,6-dichloro-1-(ethylamino)-3-ethylidenehepta-4,6-dien-2-one?
(4E)-4,6-dichloro-1-(ethylamino)-3-ethylidenehepta-4,6-dien-2-one has a molecular weight of 248.15 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4,6-dichloro-1-(ethylamino)-3-ethylidenehepta-4,6-dien-2-one is sourced from PubChem (CID 143116447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).