(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate

C28H18O4 — CID 20724320

IUPAC(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
SMILESO=C(Oc1ccc(C(=O)Oc2ccccc2)cc1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C28H18O4/c29-27(23-15-13-22(14-16-23)12-11-21-7-3-1-4-8-21)32-26-19-17-24(18-20-26)28(30)31-25-9-5-2-6-10-25/h1-10,13-20H
InChIKeyDQUKHZOWVHCWOW-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.52
Rot. Bonds4

About (4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate

(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate (PubChem CID 20724320) has the molecular formula C28H18O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate.

Molecular Properties

Compound Name(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
PubChem CID20724320
Molecular FormulaC28H18O4
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Name(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
SMILESO=C(Oc1ccc(C(=O)Oc2ccccc2)cc1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C28H18O4/c29-27(23-15-13-22(14-16-23)12-11-21-7-3-1-4-8-21)32-26-19-17-24(18-20-26)28(30)31-25-9-5-2-6-10-25/h1-10,13-20H
InChIKeyDQUKHZOWVHCWOW-UHFFFAOYSA-N
XLogP5.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate
CID 19869999
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate
CID 20724451
phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate
CID 20724491
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[4-(cyclohexyloxymethoxy)phenyl] 4-(2-phenylethynyl)benzoate
CID 20724299
1,4-bis(2-phenylethynyl)benzene;1-[hydroperoxy(phenyl)methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene;methanamine;2-phenylethynylbenzene;[4-(2-phenylethynyl)phenyl] benzoate
CID 157105583
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
phenyl 4-formyloxybenzoate
CID 118686744
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
[2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate
CID 129214017

Frequently Asked Questions

What is the IUPAC name of (4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate?
The IUPAC name of (4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate (CID 20724320) is (4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate.
What is the SMILES notation for (4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate?
The canonical SMILES for (4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate is O=C(Oc1ccc(C(=O)Oc2ccccc2)cc1)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of (4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate?
The InChIKey is DQUKHZOWVHCWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O4/c29-27(23-15-13-22(14-16-23)12-11-21-7-3-1-4-8-21)32-26-19-17-24(18-20-26)28(30)31-25-9-5-2-6-10-25/h1-10,13-20H.
What are the key properties of (4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate?
(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate has a molecular weight of 418.45 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate is sourced from PubChem (CID 20724320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).