(1E,4Z)-4-chloro-1-phenylhepta-1,4-dien-3-one

C13H13ClO — CID 15046066

IUPAC(1E,4Z)-4-chloro-1-phenylhepta-1,4-dien-3-one
SMILESCC/C=C(\Cl)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H13ClO/c1-2-6-12(14)13(15)10-9-11-7-4-3-5-8-11/h3-10H,2H2,1H3/b10-9+,12-6-
InChIKeyFTILIPWLQKIQBB-HAOYQXNBSA-N
MW220.70 g/mol
LogP3.80
Rot. Bonds4

About (1E,4Z)-4-chloro-1-phenylhepta-1,4-dien-3-one

(1E,4Z)-4-chloro-1-phenylhepta-1,4-dien-3-one (PubChem CID 15046066) has the molecular formula C13H13ClO and a molecular weight of 220.70 g/mol. Its IUPAC name is (1E,4Z)-4-chloro-1-phenylhepta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4Z)-4-chloro-1-phenylhepta-1,4-dien-3-one
PubChem CID15046066
Molecular FormulaC13H13ClO
Molecular Weight220.70 g/mol
Exact Mass220.07
IUPAC Name(1E,4Z)-4-chloro-1-phenylhepta-1,4-dien-3-one
SMILESCC/C=C(\Cl)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H13ClO/c1-2-6-12(14)13(15)10-9-11-7-4-3-5-8-11/h3-10H,2H2,1H3/b10-9+,12-6-
InChIKeyFTILIPWLQKIQBB-HAOYQXNBSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-oxo-4-phenylbut-3-enamide
CID 57095227
N-ethyl-2-oxo-4-phenylbut-3-enamide
CID 57196794
ethanol;3-phenylprop-2-enoic acid
CID 158830805
6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
CID 54280187
potassium 2-oxo-4-phenylbut-3-enoate
CID 67784014
(E)-2-oxo-4-phenylbut-3-enoate
CID 6994167
(1Z,4E)-1-(dimethylamino)-2-methyl-5-phenylpenta-1,4-dien-3-one
CID 44725715
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(Z)-3-phenylprop-2-enoic acid
CID 5372954
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890

Frequently Asked Questions

What is the IUPAC name of (1E,4Z)-4-chloro-1-phenylhepta-1,4-dien-3-one?
The IUPAC name of (1E,4Z)-4-chloro-1-phenylhepta-1,4-dien-3-one (CID 15046066) is (1E,4Z)-4-chloro-1-phenylhepta-1,4-dien-3-one.
What is the SMILES notation for (1E,4Z)-4-chloro-1-phenylhepta-1,4-dien-3-one?
The canonical SMILES for (1E,4Z)-4-chloro-1-phenylhepta-1,4-dien-3-one is CC/C=C(\Cl)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (1E,4Z)-4-chloro-1-phenylhepta-1,4-dien-3-one?
The InChIKey is FTILIPWLQKIQBB-HAOYQXNBSA-N. The full InChI is InChI=1S/C13H13ClO/c1-2-6-12(14)13(15)10-9-11-7-4-3-5-8-11/h3-10H,2H2,1H3/b10-9+,12-6-.
What are the key properties of (1E,4Z)-4-chloro-1-phenylhepta-1,4-dien-3-one?
(1E,4Z)-4-chloro-1-phenylhepta-1,4-dien-3-one has a molecular weight of 220.70 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z)-4-chloro-1-phenylhepta-1,4-dien-3-one is sourced from PubChem (CID 15046066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).