(Z,2E)-5-chloro-1-(4-chlorophenyl)-2-ethylidenepent-3-en-1-one

C13H12Cl2O — CID 134597496

IUPAC(Z,2E)-5-chloro-1-(4-chlorophenyl)-2-ethylidenepent-3-en-1-one
SMILESC/C=C(\C=C/CCl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H12Cl2O/c1-2-10(4-3-9-14)13(16)11-5-7-12(15)8-6-11/h2-8H,9H2,1H3/b4-3-,10-2+
InChIKeyBUJXTSPRNDFDPI-MXSDMKSISA-N
MW255.14 g/mol
LogP4.26
Rot. Bonds4

About (Z,2E)-5-chloro-1-(4-chlorophenyl)-2-ethylidenepent-3-en-1-one

(Z,2E)-5-chloro-1-(4-chlorophenyl)-2-ethylidenepent-3-en-1-one (PubChem CID 134597496) has the molecular formula C13H12Cl2O and a molecular weight of 255.14 g/mol. Its IUPAC name is (Z,2E)-5-chloro-1-(4-chlorophenyl)-2-ethylidenepent-3-en-1-one.

Molecular Properties

Compound Name(Z,2E)-5-chloro-1-(4-chlorophenyl)-2-ethylidenepent-3-en-1-one
PubChem CID134597496
Molecular FormulaC13H12Cl2O
Molecular Weight255.14 g/mol
Exact Mass254.03
IUPAC Name(Z,2E)-5-chloro-1-(4-chlorophenyl)-2-ethylidenepent-3-en-1-one
SMILESC/C=C(\C=C/CCl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H12Cl2O/c1-2-10(4-3-9-14)13(16)11-5-7-12(15)8-6-11/h2-8H,9H2,1H3/b4-3-,10-2+
InChIKeyBUJXTSPRNDFDPI-MXSDMKSISA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one
CID 163696010
acetaldehyde;2-bromo-1-(4-chlorophenyl)ethanone
CID 158415531
2-(4-chlorophenyl)-2-oxoacetate
CID 18626556
2-chloro-1-(4-chlorophenyl)prop-2-en-1-one;methanol
CID 143536672
2-(4-chlorophenyl)-N,N-dimethyl-2-oxoacetamide
CID 82113368
2-(4-chlorophenyl)-N,N-diethyl-2-oxoacetamide
CID 11310994
(Z)-3-(2-chlorophenyl)-1-(4-chlorophenyl)-2-methylprop-2-en-1-one
CID 70387335
(Z)-6-(4-chlorophenyl)-6-oxohex-4-enal
CID 11644250
1-chloro-4-[(E)-1-chloro-2-iodoethenyl]benzene
CID 166064052
1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione
CID 14895408
1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one
CID 18981011
3-(4-chlorophenyl)-2-methyl-3-oxopropanal
CID 175484761

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-5-chloro-1-(4-chlorophenyl)-2-ethylidenepent-3-en-1-one?
The IUPAC name of (Z,2E)-5-chloro-1-(4-chlorophenyl)-2-ethylidenepent-3-en-1-one (CID 134597496) is (Z,2E)-5-chloro-1-(4-chlorophenyl)-2-ethylidenepent-3-en-1-one.
What is the SMILES notation for (Z,2E)-5-chloro-1-(4-chlorophenyl)-2-ethylidenepent-3-en-1-one?
The canonical SMILES for (Z,2E)-5-chloro-1-(4-chlorophenyl)-2-ethylidenepent-3-en-1-one is C/C=C(\C=C/CCl)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (Z,2E)-5-chloro-1-(4-chlorophenyl)-2-ethylidenepent-3-en-1-one?
The InChIKey is BUJXTSPRNDFDPI-MXSDMKSISA-N. The full InChI is InChI=1S/C13H12Cl2O/c1-2-10(4-3-9-14)13(16)11-5-7-12(15)8-6-11/h2-8H,9H2,1H3/b4-3-,10-2+.
What are the key properties of (Z,2E)-5-chloro-1-(4-chlorophenyl)-2-ethylidenepent-3-en-1-one?
(Z,2E)-5-chloro-1-(4-chlorophenyl)-2-ethylidenepent-3-en-1-one has a molecular weight of 255.14 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-5-chloro-1-(4-chlorophenyl)-2-ethylidenepent-3-en-1-one is sourced from PubChem (CID 134597496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).