[1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate

C17H14O4 — CID 72993634

IUPAC[1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate
SMILESCC(=O)OC(C=Cc1ccccc1)=C1C(=O)C=C(C)C1=O
InChIInChI=1S/C17H14O4/c1-11-10-14(19)16(17(11)20)15(21-12(2)18)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyLSTFWGDTUNPCNN-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.62
Rot. Bonds3

About [1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate

[1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate (PubChem CID 72993634) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is [1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate.

Molecular Properties

Compound Name[1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate
PubChem CID72993634
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name[1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate
SMILESCC(=O)OC(C=Cc1ccccc1)=C1C(=O)C=C(C)C1=O
InChIInChI=1S/C17H14O4/c1-11-10-14(19)16(17(11)20)15(21-12(2)18)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyLSTFWGDTUNPCNN-UHFFFAOYSA-N
XLogP2.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.62
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

acetyl 3-phenylprop-2-enoate
CID 57206996
(E)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3-phenylprop-2-enamide
CID 6267512
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
acetic acid;stilbene
CID 172803728
ethyl acetate;stilbene
CID 159556390
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate
CID 2304811
4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione
CID 52919380
[(1E,3E)-3-acetyloxy-1,4-diphenylbuta-1,3-dien-2-yl] acetate
CID 102523704
(Z)-3-phenylprop-2-enoic acid
CID 5372954

Frequently Asked Questions

What is the IUPAC name of [1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate?
The IUPAC name of [1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate (CID 72993634) is [1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate.
What is the SMILES notation for [1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate?
The canonical SMILES for [1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate is CC(=O)OC(C=Cc1ccccc1)=C1C(=O)C=C(C)C1=O.
What is the InChIKey of [1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate?
The InChIKey is LSTFWGDTUNPCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-11-10-14(19)16(17(11)20)15(21-12(2)18)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3.
What are the key properties of [1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate?
[1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate has a molecular weight of 282.30 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate is sourced from PubChem (CID 72993634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).