(2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione

C17H13ClO2 — CID 5388570

IUPAC(2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione
SMILESCC(=O)/C(=C/c1cccc(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C17H13ClO2/c1-12(19)16(11-13-6-5-9-15(18)10-13)17(20)14-7-3-2-4-8-14/h2-11H,1H3/b16-11-
InChIKeyFDWALFOBCKXYPC-WJDWOHSUSA-N
MW284.74 g/mol
LogP4.20
Rot. Bonds4

About (2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione

(2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione (PubChem CID 5388570) has the molecular formula C17H13ClO2 and a molecular weight of 284.74 g/mol. Its IUPAC name is (2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name(2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione
PubChem CID5388570
Molecular FormulaC17H13ClO2
Molecular Weight284.74 g/mol
Exact Mass284.06
IUPAC Name(2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione
SMILESCC(=O)/C(=C/c1cccc(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C17H13ClO2/c1-12(19)16(11-13-6-5-9-15(18)10-13)17(20)14-7-3-2-4-8-14/h2-11H,1H3/b16-11-
InChIKeyFDWALFOBCKXYPC-WJDWOHSUSA-N
XLogP4.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
CID 23267679
(2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione
CID 5388565
3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate
CID 69075917
methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate
CID 25192532
(E)-3-(3-chlorophenyl)-2-phenylprop-2-enal
CID 82117781
(2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione
CID 70818111
3-(3-chlorophenyl)-1-(4-methylphenyl)-2-sulfanylprop-2-en-1-one
CID 173459694
4-(3-chlorophenyl)-3-nitrobut-3-en-2-one
CID 54126740
(Z)-3-(3-chlorophenyl)-2-fluoroprop-2-enoic acid
CID 122235656
(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 6477117
methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate
CID 24808600
(E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid
CID 9467692

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione?
The IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione (CID 5388570) is (2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione.
What is the SMILES notation for (2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione?
The canonical SMILES for (2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione is CC(=O)/C(=C/c1cccc(Cl)c1)C(=O)c1ccccc1.
What is the InChIKey of (2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione?
The InChIKey is FDWALFOBCKXYPC-WJDWOHSUSA-N. The full InChI is InChI=1S/C17H13ClO2/c1-12(19)16(11-13-6-5-9-15(18)10-13)17(20)14-7-3-2-4-8-14/h2-11H,1H3/b16-11-.
What are the key properties of (2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione?
(2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione has a molecular weight of 284.74 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione is sourced from PubChem (CID 5388570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).