(E)-4-[[(2Z,4E)-6-[3-(bromomethyl)phenyl]-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-3-yl]amino]hept-3-en-2-one

C24H30BrNO — CID 142916755

IUPAC(E)-4-[[(2Z,4E)-6-[3-(bromomethyl)phenyl]-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-3-yl]amino]hept-3-en-2-one
SMILESC=C(/C=C(\C=C/C)C(=C/C)/N/C(=C/C(C)=O)CCC)c1cccc(CBr)c1
InChIInChI=1S/C24H30BrNO/c1-6-10-22(14-18(4)21-13-9-12-20(16-21)17-25)24(8-3)26-23(11-7-2)15-19(5)27/h6,8-10,12-16,26H,4,7,11,17H2,1-3,5H3/b10-6-,22-14+,23-15+,24-8-
InChIKeyLLWJFQBNMREICM-SIYZHBNCSA-N
MW428.41 g/mol
LogP6.86
Rot. Bonds10

About (E)-4-[[(2Z,4E)-6-[3-(bromomethyl)phenyl]-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-3-yl]amino]hept-3-en-2-one

(E)-4-[[(2Z,4E)-6-[3-(bromomethyl)phenyl]-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-3-yl]amino]hept-3-en-2-one (PubChem CID 142916755) has the molecular formula C24H30BrNO and a molecular weight of 428.41 g/mol. Its IUPAC name is (E)-4-[[(2Z,4E)-6-[3-(bromomethyl)phenyl]-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-3-yl]amino]hept-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[[(2Z,4E)-6-[3-(bromomethyl)phenyl]-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-3-yl]amino]hept-3-en-2-one
PubChem CID142916755
Molecular FormulaC24H30BrNO
Molecular Weight428.41 g/mol
Exact Mass427.15
IUPAC Name(E)-4-[[(2Z,4E)-6-[3-(bromomethyl)phenyl]-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-3-yl]amino]hept-3-en-2-one
SMILESC=C(/C=C(\C=C/C)C(=C/C)/N/C(=C/C(C)=O)CCC)c1cccc(CBr)c1
InChIInChI=1S/C24H30BrNO/c1-6-10-22(14-18(4)21-13-9-12-20(16-21)17-25)24(8-3)26-23(11-7-2)15-19(5)27/h6,8-10,12-16,26H,4,7,11,17H2,1-3,5H3/b10-6-,22-14+,23-15+,24-8-
InChIKeyLLWJFQBNMREICM-SIYZHBNCSA-N
XLogP6.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[[(2Z,5Z)-4-[1-[4-(3-oxo-3-phenylprop-1-en-2-yl)phenyl]ethenylimino]hepta-2,5-dien-3-yl]amino]hept-3-en-2-one
CID 142917086
ethane;(E)-4-methylidenehept-2-ene;1-methyl-3-[(E)-3-methyl-2-methylidenepent-3-enyl]benzene;prop-1-ene;1-[3-(propylaminomethyl)phenyl]ethanone
CID 142823355
(3E,5Z)-4-bromohepta-3,5-dien-2-one;1-chloro-3-ethylbenzene;ethane
CID 168985264
1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione
CID 141311973
3-(bromomethyl)-N-butan-2-ylbenzamide
CID 82109543
1-ethyl-3-prop-1-en-2-ylbenzene
CID 14178225
sodium 3-(bromomethyl)benzoate
CID 102001976
1-prop-1-en-2-yl-3-propylbenzene
CID 22486655
ethane;1-(3-ethylphenyl)propan-1-one
CID 142830478
ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate
CID 59127058
1-buta-1,3-dien-2-yl-3-propylbenzene
CID 140596687
3-[(butanoylamino)methyl]benzoic acid
CID 60895851

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2Z,4E)-6-[3-(bromomethyl)phenyl]-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-3-yl]amino]hept-3-en-2-one?
The IUPAC name of (E)-4-[[(2Z,4E)-6-[3-(bromomethyl)phenyl]-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-3-yl]amino]hept-3-en-2-one (CID 142916755) is (E)-4-[[(2Z,4E)-6-[3-(bromomethyl)phenyl]-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-3-yl]amino]hept-3-en-2-one.
What is the SMILES notation for (E)-4-[[(2Z,4E)-6-[3-(bromomethyl)phenyl]-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-3-yl]amino]hept-3-en-2-one?
The canonical SMILES for (E)-4-[[(2Z,4E)-6-[3-(bromomethyl)phenyl]-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-3-yl]amino]hept-3-en-2-one is C=C(/C=C(\C=C/C)C(=C/C)/N/C(=C/C(C)=O)CCC)c1cccc(CBr)c1.
What is the InChIKey of (E)-4-[[(2Z,4E)-6-[3-(bromomethyl)phenyl]-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-3-yl]amino]hept-3-en-2-one?
The InChIKey is LLWJFQBNMREICM-SIYZHBNCSA-N. The full InChI is InChI=1S/C24H30BrNO/c1-6-10-22(14-18(4)21-13-9-12-20(16-21)17-25)24(8-3)26-23(11-7-2)15-19(5)27/h6,8-10,12-16,26H,4,7,11,17H2,1-3,5H3/b10-6-,22-14+,23-15+,24-8-.
What are the key properties of (E)-4-[[(2Z,4E)-6-[3-(bromomethyl)phenyl]-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-3-yl]amino]hept-3-en-2-one?
(E)-4-[[(2Z,4E)-6-[3-(bromomethyl)phenyl]-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-3-yl]amino]hept-3-en-2-one has a molecular weight of 428.41 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2Z,4E)-6-[3-(bromomethyl)phenyl]-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-3-yl]amino]hept-3-en-2-one is sourced from PubChem (CID 142916755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).