[4-[(Z)-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]-6-methyl-3-oxocyclohexylidene]methyl]phenyl] benzoate

C35H28O5 — CID 87824720

IUPAC[4-[(Z)-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]-6-methyl-3-oxocyclohexylidene]methyl]phenyl] benzoate
SMILESCC1CCC(=O)C(=C\c2ccc(OC(=O)c3ccccc3)cc2)/C1=C\c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C35H28O5/c1-24-12-21-33(36)32(23-26-15-19-30(20-16-26)40-35(38)28-10-6-3-7-11-28)31(24)22-25-13-17-29(18-14-25)39-34(37)27-8-4-2-5-9-27/h2-11,13-20,22-24H,12,21H2,1H3/b31-22-,32-23-
InChIKeyASNYUFGAJMTVCY-MFOXLFKDSA-N
MW528.60 g/mol
LogP7.59
Rot. Bonds6

About [4-[(Z)-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]-6-methyl-3-oxocyclohexylidene]methyl]phenyl] benzoate

[4-[(Z)-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]-6-methyl-3-oxocyclohexylidene]methyl]phenyl] benzoate (PubChem CID 87824720) has the molecular formula C35H28O5 and a molecular weight of 528.60 g/mol. Its IUPAC name is [4-[(Z)-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]-6-methyl-3-oxocyclohexylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(Z)-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]-6-methyl-3-oxocyclohexylidene]methyl]phenyl] benzoate
PubChem CID87824720
Molecular FormulaC35H28O5
Molecular Weight528.60 g/mol
Exact Mass528.19
IUPAC Name[4-[(Z)-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]-6-methyl-3-oxocyclohexylidene]methyl]phenyl] benzoate
SMILESCC1CCC(=O)C(=C\c2ccc(OC(=O)c3ccccc3)cc2)/C1=C\c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C35H28O5/c1-24-12-21-33(36)32(23-26-15-19-30(20-16-26)40-35(38)28-10-6-3-7-11-28)31(24)22-25-13-17-29(18-14-25)39-34(37)27-8-4-2-5-9-27/h2-11,13-20,22-24H,12,21H2,1H3/b31-22-,32-23-
InChIKeyASNYUFGAJMTVCY-MFOXLFKDSA-N
XLogP7.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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[4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate
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CID 168599696
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
[4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]-6-methyl-3-oxocyclohexylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-[(Z)-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]-6-methyl-3-oxocyclohexylidene]methyl]phenyl] benzoate (CID 87824720) is [4-[(Z)-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]-6-methyl-3-oxocyclohexylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-[(Z)-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]-6-methyl-3-oxocyclohexylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-[(Z)-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]-6-methyl-3-oxocyclohexylidene]methyl]phenyl] benzoate is CC1CCC(=O)C(=C\c2ccc(OC(=O)c3ccccc3)cc2)/C1=C\c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(Z)-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]-6-methyl-3-oxocyclohexylidene]methyl]phenyl] benzoate?
The InChIKey is ASNYUFGAJMTVCY-MFOXLFKDSA-N. The full InChI is InChI=1S/C35H28O5/c1-24-12-21-33(36)32(23-26-15-19-30(20-16-26)40-35(38)28-10-6-3-7-11-28)31(24)22-25-13-17-29(18-14-25)39-34(37)27-8-4-2-5-9-27/h2-11,13-20,22-24H,12,21H2,1H3/b31-22-,32-23-.
What are the key properties of [4-[(Z)-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]-6-methyl-3-oxocyclohexylidene]methyl]phenyl] benzoate?
[4-[(Z)-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]-6-methyl-3-oxocyclohexylidene]methyl]phenyl] benzoate has a molecular weight of 528.60 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]-6-methyl-3-oxocyclohexylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 87824720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).