(Z)-but-2-enedioic acid;phenyl benzoate

C17H14O6 — CID 172830010

IUPAC(Z)-but-2-enedioic acid;phenyl benzoate
SMILESO=C(O)/C=C\C(=O)O.O=C(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O2.C4H4O4/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;5-3(6)1-2-4(7)8/h1-10H;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVJRQLKCRFNJYBP-BTJKTKAUSA-N
MW314.29 g/mol
LogP2.62
Rot. Bonds4

About (Z)-but-2-enedioic acid;phenyl benzoate

(Z)-but-2-enedioic acid;phenyl benzoate (PubChem CID 172830010) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;phenyl benzoate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;phenyl benzoate
PubChem CID172830010
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name(Z)-but-2-enedioic acid;phenyl benzoate
SMILESO=C(O)/C=C\C(=O)O.O=C(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O2.C4H4O4/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;5-3(6)1-2-4(7)8/h1-10H;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVJRQLKCRFNJYBP-BTJKTKAUSA-N
XLogP2.62
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
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cobalt(2+);phenyl benzoate;diacetate
CID 163661272
[4-(phenoxymethoxy)phenyl] benzoate
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(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
phenyl 4-[(E)-2-bromoethenyl]benzoate
CID 102410543
[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
CID 45276598

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;phenyl benzoate?
The IUPAC name of (Z)-but-2-enedioic acid;phenyl benzoate (CID 172830010) is (Z)-but-2-enedioic acid;phenyl benzoate.
What is the SMILES notation for (Z)-but-2-enedioic acid;phenyl benzoate?
The canonical SMILES for (Z)-but-2-enedioic acid;phenyl benzoate is O=C(O)/C=C\C(=O)O.O=C(Oc1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-but-2-enedioic acid;phenyl benzoate?
The InChIKey is VJRQLKCRFNJYBP-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H10O2.C4H4O4/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;5-3(6)1-2-4(7)8/h1-10H;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;phenyl benzoate?
(Z)-but-2-enedioic acid;phenyl benzoate has a molecular weight of 314.29 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;phenyl benzoate is sourced from PubChem (CID 172830010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).