bis(5-phenylpenta-2,4-dienoyl) 2-methylidenebutanedioate

C27H22O6 — CID 173322908

IUPACbis(5-phenylpenta-2,4-dienoyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(=O)C=CC=Cc1ccccc1)C(=O)OC(=O)C=CC=Cc1ccccc1
InChIInChI=1S/C27H22O6/c1-21(27(31)33-25(29)19-11-9-17-23-14-6-3-7-15-23)20-26(30)32-24(28)18-10-8-16-22-12-4-2-5-13-22/h2-19H,1,20H2
InChIKeyNDTSCXDFLJKGQL-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.61
Rot. Bonds9

About bis(5-phenylpenta-2,4-dienoyl) 2-methylidenebutanedioate

bis(5-phenylpenta-2,4-dienoyl) 2-methylidenebutanedioate (PubChem CID 173322908) has the molecular formula C27H22O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is bis(5-phenylpenta-2,4-dienoyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(5-phenylpenta-2,4-dienoyl) 2-methylidenebutanedioate
PubChem CID173322908
Molecular FormulaC27H22O6
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC Namebis(5-phenylpenta-2,4-dienoyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(=O)C=CC=Cc1ccccc1)C(=O)OC(=O)C=CC=Cc1ccccc1
InChIInChI=1S/C27H22O6/c1-21(27(31)33-25(29)19-11-9-17-23-14-6-3-7-15-23)20-26(30)32-24(28)18-10-8-16-22-12-4-2-5-13-22/h2-19H,1,20H2
InChIKeyNDTSCXDFLJKGQL-UHFFFAOYSA-N
XLogP4.61
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethene;5-phenylpenta-2,4-dienoic acid
CID 161205053
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
5-phenylpenta-2,4-dienoic acid;prop-2-enyl prop-2-enoate
CID 173001061
(1Z,3Z,6Z,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
CID 51568438
(1E,3E,7E,9E)-1,10-diphenyldeca-1,3,7,9-tetraene-5,6-dione
CID 6152775
acetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate
CID 22731468
dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate
CID 170020960
(Z)-but-2-enedioic acid;2-methylidenebutanoyl 2-ethyl-5-phenylpenta-2,4-dienoate
CID 87608070
hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid
CID 87104089
diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate
CID 168973637
N-hydroxy-7-phenylhepta-2,4,6-trienamide
CID 71362968

Frequently Asked Questions

What is the IUPAC name of bis(5-phenylpenta-2,4-dienoyl) 2-methylidenebutanedioate?
The IUPAC name of bis(5-phenylpenta-2,4-dienoyl) 2-methylidenebutanedioate (CID 173322908) is bis(5-phenylpenta-2,4-dienoyl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(5-phenylpenta-2,4-dienoyl) 2-methylidenebutanedioate?
The canonical SMILES for bis(5-phenylpenta-2,4-dienoyl) 2-methylidenebutanedioate is C=C(CC(=O)OC(=O)C=CC=Cc1ccccc1)C(=O)OC(=O)C=CC=Cc1ccccc1.
What is the InChIKey of bis(5-phenylpenta-2,4-dienoyl) 2-methylidenebutanedioate?
The InChIKey is NDTSCXDFLJKGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O6/c1-21(27(31)33-25(29)19-11-9-17-23-14-6-3-7-15-23)20-26(30)32-24(28)18-10-8-16-22-12-4-2-5-13-22/h2-19H,1,20H2.
What are the key properties of bis(5-phenylpenta-2,4-dienoyl) 2-methylidenebutanedioate?
bis(5-phenylpenta-2,4-dienoyl) 2-methylidenebutanedioate has a molecular weight of 442.47 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-phenylpenta-2,4-dienoyl) 2-methylidenebutanedioate is sourced from PubChem (CID 173322908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).