[4-[(E)-[(3E)-3-[(4-benzoyloxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]phenyl] benzoate

C34H26O5 — CID 6179449

IUPAC[4-[(E)-[(3E)-3-[(4-benzoyloxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]phenyl] benzoate
SMILESO=C1/C(=C/c2ccc(OC(=O)c3ccccc3)cc2)CCC/C1=C\c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H26O5/c35-32-28(22-24-14-18-30(19-15-24)38-33(36)26-8-3-1-4-9-26)12-7-13-29(32)23-25-16-20-31(21-17-25)39-34(37)27-10-5-2-6-11-27/h1-6,8-11,14-23H,7,12-13H2/b28-22+,29-23+
InChIKeyKJHPWXGKVASIHB-UFSUQUSASA-N
MW514.58 g/mol
LogP7.34
Rot. Bonds6

About [4-[(E)-[(3E)-3-[(4-benzoyloxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]phenyl] benzoate

[4-[(E)-[(3E)-3-[(4-benzoyloxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]phenyl] benzoate (PubChem CID 6179449) has the molecular formula C34H26O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is [4-[(E)-[(3E)-3-[(4-benzoyloxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(E)-[(3E)-3-[(4-benzoyloxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]phenyl] benzoate
PubChem CID6179449
Molecular FormulaC34H26O5
Molecular Weight514.58 g/mol
Exact Mass514.18
IUPAC Name[4-[(E)-[(3E)-3-[(4-benzoyloxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]phenyl] benzoate
SMILESO=C1/C(=C/c2ccc(OC(=O)c3ccccc3)cc2)CCC/C1=C\c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H26O5/c35-32-28(22-24-14-18-30(19-15-24)38-33(36)26-8-3-1-4-9-26)12-7-13-29(32)23-25-16-20-31(21-17-25)39-34(37)27-10-5-2-6-11-27/h1-6,8-11,14-23H,7,12-13H2/b28-22+,29-23+
InChIKeyKJHPWXGKVASIHB-UFSUQUSASA-N
XLogP7.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(3E)-3-[(4-benzoyloxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-[(E)-[(3E)-3-[(4-benzoyloxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]phenyl] benzoate (CID 6179449) is [4-[(E)-[(3E)-3-[(4-benzoyloxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-[(E)-[(3E)-3-[(4-benzoyloxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-[(E)-[(3E)-3-[(4-benzoyloxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]phenyl] benzoate is O=C1/C(=C/c2ccc(OC(=O)c3ccccc3)cc2)CCC/C1=C\c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(E)-[(3E)-3-[(4-benzoyloxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]phenyl] benzoate?
The InChIKey is KJHPWXGKVASIHB-UFSUQUSASA-N. The full InChI is InChI=1S/C34H26O5/c35-32-28(22-24-14-18-30(19-15-24)38-33(36)26-8-3-1-4-9-26)12-7-13-29(32)23-25-16-20-31(21-17-25)39-34(37)27-10-5-2-6-11-27/h1-6,8-11,14-23H,7,12-13H2/b28-22+,29-23+.
What are the key properties of [4-[(E)-[(3E)-3-[(4-benzoyloxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]phenyl] benzoate?
[4-[(E)-[(3E)-3-[(4-benzoyloxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]phenyl] benzoate has a molecular weight of 514.58 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(3E)-3-[(4-benzoyloxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 6179449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).