bis(1-phenylethenyl) propanedioate

C19H16O4 — CID 89421618

IUPACbis(1-phenylethenyl) propanedioate
SMILESC=C(OC(=O)CC(=O)OC(=C)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16O4/c1-14(16-9-5-3-6-10-16)22-18(20)13-19(21)23-15(2)17-11-7-4-8-12-17/h3-12H,1-2,13H2
InChIKeyVCMBIYAOSGQXBE-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.80
Rot. Bonds6

About bis(1-phenylethenyl) propanedioate

bis(1-phenylethenyl) propanedioate (PubChem CID 89421618) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is bis(1-phenylethenyl) propanedioate.

Molecular Properties

Compound Namebis(1-phenylethenyl) propanedioate
PubChem CID89421618
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Namebis(1-phenylethenyl) propanedioate
SMILESC=C(OC(=O)CC(=O)OC(=C)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16O4/c1-14(16-9-5-3-6-10-16)22-18(20)13-19(21)23-15(2)17-11-7-4-8-12-17/h3-12H,1-2,13H2
InChIKeyVCMBIYAOSGQXBE-UHFFFAOYSA-N
XLogP3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethenyl 2-chloroacetate
CID 13032777
bis(1-phenylethenyl) (Z)-but-2-enedioate
CID 174301513
(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
CID 87499200
ethyl 1-phenylethenyl carbonate
CID 10081285
1-but-1-en-2-yloxyethenylbenzene
CID 147866453
3-benzoyloxy-3-oxopropanoic acid
CID 19743192
1-phenylethenyl but-2-enoate
CID 68623165
3-phenylbut-3-enoic acid
CID 10702134
methyl 3-benzoylbut-3-enoate
CID 10845850
benzoyl benzoate;2-methylprop-2-enoic acid
CID 87155251
4-methyl-1-phenylpent-4-ene-1,3-dione
CID 15683513
[2-(benzhydrylideneamino)acetyl] 2-(benzhydrylideneamino)acetate
CID 118304725

Frequently Asked Questions

What is the IUPAC name of bis(1-phenylethenyl) propanedioate?
The IUPAC name of bis(1-phenylethenyl) propanedioate (CID 89421618) is bis(1-phenylethenyl) propanedioate.
What is the SMILES notation for bis(1-phenylethenyl) propanedioate?
The canonical SMILES for bis(1-phenylethenyl) propanedioate is C=C(OC(=O)CC(=O)OC(=C)c1ccccc1)c1ccccc1.
What is the InChIKey of bis(1-phenylethenyl) propanedioate?
The InChIKey is VCMBIYAOSGQXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-14(16-9-5-3-6-10-16)22-18(20)13-19(21)23-15(2)17-11-7-4-8-12-17/h3-12H,1-2,13H2.
What are the key properties of bis(1-phenylethenyl) propanedioate?
bis(1-phenylethenyl) propanedioate has a molecular weight of 308.33 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-phenylethenyl) propanedioate is sourced from PubChem (CID 89421618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).