[(E)-1-(3,4-dimethyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] benzoate

C23H18O4 — CID 11537740

IUPAC[(E)-1-(3,4-dimethyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] benzoate
SMILESCC1=C(C)C(=O)C(=C(/C=C/c2ccccc2)OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C23H18O4/c1-15-16(2)22(25)20(21(15)24)19(14-13-17-9-5-3-6-10-17)27-23(26)18-11-7-4-8-12-18/h3-14H,1-2H3/b14-13+
InChIKeyDSFJJQXIQGHEFK-BUHFOSPRSA-N
MW358.39 g/mol
LogP4.30
Rot. Bonds4

About [(E)-1-(3,4-dimethyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] benzoate

[(E)-1-(3,4-dimethyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] benzoate (PubChem CID 11537740) has the molecular formula C23H18O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is [(E)-1-(3,4-dimethyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] benzoate.

Molecular Properties

Compound Name[(E)-1-(3,4-dimethyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] benzoate
PubChem CID11537740
Molecular FormulaC23H18O4
Molecular Weight358.39 g/mol
Exact Mass358.12
IUPAC Name[(E)-1-(3,4-dimethyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] benzoate
SMILESCC1=C(C)C(=O)C(=C(/C=C/c2ccccc2)OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C23H18O4/c1-15-16(2)22(25)20(21(15)24)19(14-13-17-9-5-3-6-10-17)27-23(26)18-11-7-4-8-12-18/h3-14H,1-2H3/b14-13+
InChIKeyDSFJJQXIQGHEFK-BUHFOSPRSA-N
XLogP4.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

CID 2345
CID 2345
CID 7187
CID 7187
CID 7150
CID 7150
CID 2347
CID 2347
CID 8698
CID 8698
CID 22932
CID 22932
CID 23235
CID 23235
CID 16846
CID 16846
CID 7194
CID 7194
CID 5367706
CID 5367706
CID 21265
CID 21265
CID 7165
CID 7165

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(3,4-dimethyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] benzoate?
The IUPAC name of [(E)-1-(3,4-dimethyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] benzoate (CID 11537740) is [(E)-1-(3,4-dimethyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] benzoate.
What is the SMILES notation for [(E)-1-(3,4-dimethyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] benzoate?
The canonical SMILES for [(E)-1-(3,4-dimethyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] benzoate is CC1=C(C)C(=O)C(=C(/C=C/c2ccccc2)OC(=O)c2ccccc2)C1=O.
What is the InChIKey of [(E)-1-(3,4-dimethyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] benzoate?
The InChIKey is DSFJJQXIQGHEFK-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H18O4/c1-15-16(2)22(25)20(21(15)24)19(14-13-17-9-5-3-6-10-17)27-23(26)18-11-7-4-8-12-18/h3-14H,1-2H3/b14-13+.
What are the key properties of [(E)-1-(3,4-dimethyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] benzoate?
[(E)-1-(3,4-dimethyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] benzoate has a molecular weight of 358.39 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(3,4-dimethyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] benzoate is sourced from PubChem (CID 11537740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).