dimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate

C20H18O4 — CID 89319024

IUPACdimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(/C=C/c1cc#ccc1)c1ccccc1
InChIInChI=1S/C20H18O4/c1-23-19(21)18(20(22)24-2)17(16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h4-5,7-14,17-18H,1-2H3/b14-13+
InChIKeyUALZJQODDJFYOX-BUHFOSPRSA-N
MW322.36 g/mol
LogP3.05
Rot. Bonds6

About dimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate

dimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate (PubChem CID 89319024) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate
PubChem CID89319024
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Namedimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(/C=C/c1cc#ccc1)c1ccccc1
InChIInChI=1S/C20H18O4/c1-23-19(21)18(20(22)24-2)17(16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h4-5,7-14,17-18H,1-2H3/b14-13+
InChIKeyUALZJQODDJFYOX-BUHFOSPRSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate
CID 102041385
dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate
CID 13217835
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate
CID 12030871
diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 11002654
dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate
CID 102138325
methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 24867829
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate (CID 89319024) is dimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate is COC(=O)C(C(=O)OC)C(/C=C/c1cc#ccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate?
The InChIKey is UALZJQODDJFYOX-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H18O4/c1-23-19(21)18(20(22)24-2)17(16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h4-5,7-14,17-18H,1-2H3/b14-13+.
What are the key properties of dimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate?
dimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate has a molecular weight of 322.36 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate is sourced from PubChem (CID 89319024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).