(4E)-1-chloro-4-ethenyl-3-phenylhepta-4,6-dien-2-one

C15H15ClO — CID 145368331

IUPAC(4E)-1-chloro-4-ethenyl-3-phenylhepta-4,6-dien-2-one
SMILESC=C/C=C(\C=C)C(C(=O)CCl)c1ccccc1
InChIInChI=1S/C15H15ClO/c1-3-8-12(4-2)15(14(17)11-16)13-9-6-5-7-10-13/h3-10,15H,1-2,11H2/b12-8+
InChIKeyXRBBIKGKJVDPGD-XYOKQWHBSA-N
MW246.74 g/mol
LogP3.88
Rot. Bonds6

About (4E)-1-chloro-4-ethenyl-3-phenylhepta-4,6-dien-2-one

(4E)-1-chloro-4-ethenyl-3-phenylhepta-4,6-dien-2-one (PubChem CID 145368331) has the molecular formula C15H15ClO and a molecular weight of 246.74 g/mol. Its IUPAC name is (4E)-1-chloro-4-ethenyl-3-phenylhepta-4,6-dien-2-one.

Molecular Properties

Compound Name(4E)-1-chloro-4-ethenyl-3-phenylhepta-4,6-dien-2-one
PubChem CID145368331
Molecular FormulaC15H15ClO
Molecular Weight246.74 g/mol
Exact Mass246.08
IUPAC Name(4E)-1-chloro-4-ethenyl-3-phenylhepta-4,6-dien-2-one
SMILESC=C/C=C(\C=C)C(C(=O)CCl)c1ccccc1
InChIInChI=1S/C15H15ClO/c1-3-8-12(4-2)15(14(17)11-16)13-9-6-5-7-10-13/h3-10,15H,1-2,11H2/b12-8+
InChIKeyXRBBIKGKJVDPGD-XYOKQWHBSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-1-chloro-4-ethenyl-3-phenylhepta-4,6-dien-2-one?
The IUPAC name of (4E)-1-chloro-4-ethenyl-3-phenylhepta-4,6-dien-2-one (CID 145368331) is (4E)-1-chloro-4-ethenyl-3-phenylhepta-4,6-dien-2-one.
What is the SMILES notation for (4E)-1-chloro-4-ethenyl-3-phenylhepta-4,6-dien-2-one?
The canonical SMILES for (4E)-1-chloro-4-ethenyl-3-phenylhepta-4,6-dien-2-one is C=C/C=C(\C=C)C(C(=O)CCl)c1ccccc1.
What is the InChIKey of (4E)-1-chloro-4-ethenyl-3-phenylhepta-4,6-dien-2-one?
The InChIKey is XRBBIKGKJVDPGD-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H15ClO/c1-3-8-12(4-2)15(14(17)11-16)13-9-6-5-7-10-13/h3-10,15H,1-2,11H2/b12-8+.
What are the key properties of (4E)-1-chloro-4-ethenyl-3-phenylhepta-4,6-dien-2-one?
(4E)-1-chloro-4-ethenyl-3-phenylhepta-4,6-dien-2-one has a molecular weight of 246.74 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-chloro-4-ethenyl-3-phenylhepta-4,6-dien-2-one is sourced from PubChem (CID 145368331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).