(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

C31H34N2O2 — CID 142917086

IUPAC(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
SMILESC=C(/N=C(\C=C/C)C(=C/C)/N/C(=C/C(C)=O)CCC)c1ccc(C(=C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C31H34N2O2/c1-7-13-28(21-22(4)34)33-29(9-3)30(14-8-2)32-24(6)26-19-17-25(18-20-26)23(5)31(35)27-15-11-10-12-16-27/h8-12,14-21,33H,5-7,13H2,1-4H3/b14-8-,28-21+,29-9-,32-30+
InChIKeyQYPVGPIMBLVWNW-YWZIKLPESA-N
MW466.63 g/mol
LogP7.34
Rot. Bonds12

About (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

(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 (PubChem CID 142917086) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142917086
Molecular FormulaC31H34N2O2
Molecular Weight466.63 g/mol
Exact Mass466.26
IUPAC Name(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
SMILESC=C(/N=C(\C=C/C)C(=C/C)/N/C(=C/C(C)=O)CCC)c1ccc(C(=C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C31H34N2O2/c1-7-13-28(21-22(4)34)33-29(9-3)30(14-8-2)32-24(6)26-19-17-25(18-20-26)23(5)31(35)27-15-11-10-12-16-27/h8-12,14-21,33H,5-7,13H2,1-4H3/b14-8-,28-21+,29-9-,32-30+
InChIKeyQYPVGPIMBLVWNW-YWZIKLPESA-N
XLogP7.34
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(/N=C(\C=C/C)C(=C/C)/N/C(=C/C(C)=O)CCC)c1ccc(C(=C)C(=O)c2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is QYPVGPIMBLVWNW-YWZIKLPESA-N. The full InChI is InChI=1S/C31H34N2O2/c1-7-13-28(21-22(4)34)33-29(9-3)30(14-8-2)32-24(6)26-19-17-25(18-20-26)23(5)31(35)27-15-11-10-12-16-27/h8-12,14-21,33H,5-7,13H2,1-4H3/b14-8-,28-21+,29-9-,32-30+.
What are the key properties of (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?
(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 has a molecular weight of 466.63 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142917086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).