furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate

C16H14O5 — CID 157407947

IUPACfuran-2,5-dione;methyl 5-phenylpenta-2,4-dienoate
SMILESCOC(=O)C=CC=Cc1ccccc1.O=C1C=CC(=O)O1
InChIInChI=1S/C12H12O2.C4H2O3/c1-14-12(13)10-6-5-9-11-7-3-2-4-8-11;5-3-1-2-4(6)7-3/h2-10H,1H3;1-2H
InChIKeyBNYCYVLCVJVHJI-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.06
Rot. Bonds3

About furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate

furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate (PubChem CID 157407947) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Namefuran-2,5-dione;methyl 5-phenylpenta-2,4-dienoate
PubChem CID157407947
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Namefuran-2,5-dione;methyl 5-phenylpenta-2,4-dienoate
SMILESCOC(=O)C=CC=Cc1ccccc1.O=C1C=CC(=O)O1
InChIInChI=1S/C12H12O2.C4H2O3/c1-14-12(13)10-6-5-9-11-7-3-2-4-8-11;5-3-1-2-4(6)7-3/h2-10H,1H3;1-2H
InChIKeyBNYCYVLCVJVHJI-UHFFFAOYSA-N
XLogP2.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,4E,6E,8E)-9-phenyl-6-trimethylsilylnona-2,4,6,8-tetraenoate
CID 177492628
cyclopropane;methyl 5-(4-phenylphenyl)penta-2,4-dienoate
CID 88841794
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (2Z,4E)-5-(3-hydroxyphenyl)penta-2,4-dienoate
CID 115023302
methyl (2Z,4E)-5-(4-fluorophenyl)penta-2,4-dienoate
CID 115024471
methyl (2E,4Z)-5-(4-bromophenyl)penta-2,4-dienoate
CID 92525134
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
methyl 4-oxo-6-phenylhexa-2,5-dienoate
CID 57362438
methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate
CID 127264099
(1E,3E,7E,9E)-1,10-diphenyldeca-1,3,7,9-tetraene-5,6-dione
CID 6152775
(1Z,3Z,6Z,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
CID 51568438
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781

Frequently Asked Questions

What is the IUPAC name of furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate?
The IUPAC name of furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate (CID 157407947) is furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate.
What is the SMILES notation for furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate?
The canonical SMILES for furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate is COC(=O)C=CC=Cc1ccccc1.O=C1C=CC(=O)O1.
What is the InChIKey of furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate?
The InChIKey is BNYCYVLCVJVHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2.C4H2O3/c1-14-12(13)10-6-5-9-11-7-3-2-4-8-11;5-3-1-2-4(6)7-3/h2-10H,1H3;1-2H.
What are the key properties of furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate?
furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate has a molecular weight of 286.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 157407947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).