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

C18H15Br2NO2 — CID 71966539

IUPAC4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
SMILESCCNc1ccc(Br)cc(C(=O)C=Cc2ccccc2Br)c1=O
InChIInChI=1S/C18H15Br2NO2/c1-2-21-16-9-8-13(19)11-14(18(16)23)17(22)10-7-12-5-3-4-6-15(12)20/h3-11H,2H2,1H3,(H,21,23)
InChIKeySFNVXOXKZCHRAG-UHFFFAOYSA-N
MW437.13 g/mol
LogP4.90
Rot. Bonds5

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

4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one (PubChem CID 71966539) has the molecular formula C18H15Br2NO2 and a molecular weight of 437.13 g/mol. Its IUPAC name is 4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
PubChem CID71966539
Molecular FormulaC18H15Br2NO2
Molecular Weight437.13 g/mol
Exact Mass434.95
IUPAC Name4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
SMILESCCNc1ccc(Br)cc(C(=O)C=Cc2ccccc2Br)c1=O
InChIInChI=1S/C18H15Br2NO2/c1-2-21-16-9-8-13(19)11-14(18(16)23)17(22)10-7-12-5-3-4-6-15(12)20/h3-11H,2H2,1H3,(H,21,23)
InChIKeySFNVXOXKZCHRAG-UHFFFAOYSA-N
XLogP4.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.13
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
CID 7314643
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-bromo-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
CID 71966528
2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
CID 71966586
2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
CID 71966616
4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
CID 71966552
2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
CID 71966585
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
(E)-3-(2-aminophenyl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 6474698
5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
CID 71966517
(E)-1-(2-bromophenyl)-3-(2-trimethylsilylphenyl)prop-2-en-1-one
CID 153319984
(E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545219
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8642283

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one (CID 71966539) is 4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one is CCNc1ccc(Br)cc(C(=O)C=Cc2ccccc2Br)c1=O.
What is the InChIKey of 4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one?
The InChIKey is SFNVXOXKZCHRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2NO2/c1-2-21-16-9-8-13(19)11-14(18(16)23)17(22)10-7-12-5-3-4-6-15(12)20/h3-11H,2H2,1H3,(H,21,23).
What are the key properties of 4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one?
4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one has a molecular weight of 437.13 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 71966539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).