3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate

C20H19ClO3 — CID 69075917

IUPAC3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)C(=Cc1cccc(Cl)c1)C(=O)OCCCc1ccccc1
InChIInChI=1S/C20H19ClO3/c1-15(22)19(14-17-9-5-11-18(21)13-17)20(23)24-12-6-10-16-7-3-2-4-8-16/h2-5,7-9,11,13-14H,6,10,12H2,1H3
InChIKeyMYINNBVXUAKRHL-UHFFFAOYSA-N
MW342.82 g/mol
LogP4.49
Rot. Bonds7

About 3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate

3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate (PubChem CID 69075917) has the molecular formula C20H19ClO3 and a molecular weight of 342.82 g/mol. Its IUPAC name is 3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate
PubChem CID69075917
Molecular FormulaC20H19ClO3
Molecular Weight342.82 g/mol
Exact Mass342.10
IUPAC Name3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)C(=Cc1cccc(Cl)c1)C(=O)OCCCc1ccccc1
InChIInChI=1S/C20H19ClO3/c1-15(22)19(14-17-9-5-11-18(21)13-17)20(23)24-12-6-10-16-7-3-2-4-8-16/h2-5,7-9,11,13-14H,6,10,12H2,1H3
InChIKeyMYINNBVXUAKRHL-UHFFFAOYSA-N
XLogP4.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 71397058
3-(3-chlorophenyl)propyl 2-methylprop-2-enoate
CID 163407359
(2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 5388570
ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate
CID 135035028
2-[(3,5-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
CID 86619193
2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate
CID 72515310
CID 175978198
CID 175978198
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
3-phenylpropyl 4-chloropyridine-2-carboxylate
CID 60656407
4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
CID 139765791
ethyl (2Z)-2-[(3-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388615
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of 3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate (CID 69075917) is 3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate is CC(=O)C(=Cc1cccc(Cl)c1)C(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate?
The InChIKey is MYINNBVXUAKRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO3/c1-15(22)19(14-17-9-5-11-18(21)13-17)20(23)24-12-6-10-16-7-3-2-4-8-16/h2-5,7-9,11,13-14H,6,10,12H2,1H3.
What are the key properties of 3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate?
3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate has a molecular weight of 342.82 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 69075917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).