(Z)-3-oxo-1-(2-phenylphenyl)but-1-en-1-olate

C16H13O2- — CID 134115873

IUPAC(Z)-3-oxo-1-(2-phenylphenyl)but-1-en-1-olate
SMILESCC(=O)/C=C(\[O-])c1ccccc1-c1ccccc1
InChIInChI=1S/C16H14O2/c1-12(17)11-16(18)15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-11,18H,1H3/p-1/b16-11-
InChIKeyXESBRTYQESDMSU-WJDWOHSUSA-M
MW237.28 g/mol
LogP2.64
Rot. Bonds3

About (Z)-3-oxo-1-(2-phenylphenyl)but-1-en-1-olate

(Z)-3-oxo-1-(2-phenylphenyl)but-1-en-1-olate (PubChem CID 134115873) has the molecular formula C16H13O2- and a molecular weight of 237.28 g/mol. Its IUPAC name is (Z)-3-oxo-1-(2-phenylphenyl)but-1-en-1-olate.

Molecular Properties

Compound Name(Z)-3-oxo-1-(2-phenylphenyl)but-1-en-1-olate
PubChem CID134115873
Molecular FormulaC16H13O2-
Molecular Weight237.28 g/mol
Exact Mass237.09
IUPAC Name(Z)-3-oxo-1-(2-phenylphenyl)but-1-en-1-olate
SMILESCC(=O)/C=C(\[O-])c1ccccc1-c1ccccc1
InChIInChI=1S/C16H14O2/c1-12(17)11-16(18)15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-11,18H,1H3/p-1/b16-11-
InChIKeyXESBRTYQESDMSU-WJDWOHSUSA-M
XLogP2.64
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

gallium tris(3-oxo-1-phenylbut-1-en-1-olate)
CID 73160345
sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate
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1-hydroxy-4-(2-phenylphenyl)pent-3-en-2-one
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acetamide;chlorobenzene;tetrakis(iron(2+));octakis(2-phenylbenzoate)
CID 139141513
N-(2-methylprop-1-enyl)-2-phenylbenzamide
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acetylene;2-phenylbenzoic acid
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1,1'-biphenyl;palladium(2+);diacetate
CID 173036521
benzoic acid;ethane;bis(2-phenylbenzoic acid)
CID 158851382
2-oxo-2-(2-phenylphenyl)acetyl chloride
CID 87185845
dilithium;3-phenylphthalate
CID 130387255
1-[(E)-1-methoxyprop-1-en-2-yl]-2-phenylbenzene
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CID 88812919

Frequently Asked Questions

What is the IUPAC name of (Z)-3-oxo-1-(2-phenylphenyl)but-1-en-1-olate?
The IUPAC name of (Z)-3-oxo-1-(2-phenylphenyl)but-1-en-1-olate (CID 134115873) is (Z)-3-oxo-1-(2-phenylphenyl)but-1-en-1-olate.
What is the SMILES notation for (Z)-3-oxo-1-(2-phenylphenyl)but-1-en-1-olate?
The canonical SMILES for (Z)-3-oxo-1-(2-phenylphenyl)but-1-en-1-olate is CC(=O)/C=C(\[O-])c1ccccc1-c1ccccc1.
What is the InChIKey of (Z)-3-oxo-1-(2-phenylphenyl)but-1-en-1-olate?
The InChIKey is XESBRTYQESDMSU-WJDWOHSUSA-M. The full InChI is InChI=1S/C16H14O2/c1-12(17)11-16(18)15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-11,18H,1H3/p-1/b16-11-.
What are the key properties of (Z)-3-oxo-1-(2-phenylphenyl)but-1-en-1-olate?
(Z)-3-oxo-1-(2-phenylphenyl)but-1-en-1-olate has a molecular weight of 237.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-oxo-1-(2-phenylphenyl)but-1-en-1-olate is sourced from PubChem (CID 134115873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).