furan-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile

C19H15NO3 — CID 87552533

IUPACfuran-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
SMILESC=CC=CC(C=Cc1ccccc1)=CC#N.O=C1C=CC(=O)O1
InChIInChI=1S/C15H13N.C4H2O3/c1-2-3-7-15(12-13-16)11-10-14-8-5-4-6-9-14;5-3-1-2-4(6)7-3/h2-12H,1H2;1-2H
InChIKeyYGUKLHMOSMLLEL-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.52
Rot. Bonds4

About furan-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile

furan-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile (PubChem CID 87552533) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is furan-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile.

Molecular Properties

Compound Namefuran-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
PubChem CID87552533
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Namefuran-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
SMILESC=CC=CC(C=Cc1ccccc1)=CC#N.O=C1C=CC(=O)O1
InChIInChI=1S/C15H13N.C4H2O3/c1-2-3-7-15(12-13-16)11-10-14-8-5-4-6-9-14;5-3-1-2-4(6)7-3/h2-12H,1H2;1-2H
InChIKeyYGUKLHMOSMLLEL-UHFFFAOYSA-N
XLogP3.52
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzylidenehepta-1,4,6-trienylbenzene;hydrate
CID 87994384
2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 87133982
2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
CID 54095007
ethene;furan-2,5-dione;styrene
CID 160683810
furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate
CID 157407947
2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 87741831
4,5-dibromo-5-phenylpenta-2,4-dienenitrile;furan-2,5-dione;styrene
CID 160825170
furan-2,5-dione;5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione
CID 161142111
(2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile
CID 167178537
4-benzylideneocta-2,5,7-trienoic acid
CID 54332151
N-(4-phenylbuta-1,3-dien-2-yl)hydroxylamine
CID 5080488
(E)-3-phenyl-N-[(2Z,4Z)-1,1,1-trifluoro-2-methylhepta-2,4,6-trien-3-yl]prop-2-enamide
CID 163899918

Frequently Asked Questions

What is the IUPAC name of furan-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile?
The IUPAC name of furan-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile (CID 87552533) is furan-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile.
What is the SMILES notation for furan-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile?
The canonical SMILES for furan-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile is C=CC=CC(C=Cc1ccccc1)=CC#N.O=C1C=CC(=O)O1.
What is the InChIKey of furan-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile?
The InChIKey is YGUKLHMOSMLLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N.C4H2O3/c1-2-3-7-15(12-13-16)11-10-14-8-5-4-6-9-14;5-3-1-2-4(6)7-3/h2-12H,1H2;1-2H.
What are the key properties of furan-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile?
furan-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile has a molecular weight of 305.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile is sourced from PubChem (CID 87552533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).