2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid

C18H15NO2 — CID 87133982

IUPAC2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
SMILESC=CC=CC(C=Cc1ccccc1)=C(C=CC#N)C(=O)O
InChIInChI=1S/C18H15NO2/c1-2-3-10-16(17(18(20)21)11-7-14-19)13-12-15-8-5-4-6-9-15/h2-13H,1H2,(H,20,21)
InChIKeyJSYJSRCAQHGOTD-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.90
Rot. Bonds6

About 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid

2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid (PubChem CID 87133982) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
PubChem CID87133982
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
SMILESC=CC=CC(C=Cc1ccccc1)=C(C=CC#N)C(=O)O
InChIInChI=1S/C18H15NO2/c1-2-3-10-16(17(18(20)21)11-7-14-19)13-12-15-8-5-4-6-9-15/h2-13H,1H2,(H,20,21)
InChIKeyJSYJSRCAQHGOTD-UHFFFAOYSA-N
XLogP3.90
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 87741831
2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
CID 54095007
5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid
CID 88506335
2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid
CID 87526771
furan-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
CID 87552533
ethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile
CID 174594677
buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile
CID 159572196
buta-1,3-dienylbenzene;2-methylprop-2-enoic acid
CID 160671566
2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 88800500
3-benzylidenehepta-1,4,6-trienylbenzene;hydrate
CID 87994384
4-(2-cyanoethenyl)-5-[2-(2-cyanoethenyl)phenyl]-7-phenylhepta-2,4,6-trienoic acid
CID 87282493
8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene
CID 121248899

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid?
The IUPAC name of 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid (CID 87133982) is 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid.
What is the SMILES notation for 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid?
The canonical SMILES for 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid is C=CC=CC(C=Cc1ccccc1)=C(C=CC#N)C(=O)O.
What is the InChIKey of 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid?
The InChIKey is JSYJSRCAQHGOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-2-3-10-16(17(18(20)21)11-7-14-19)13-12-15-8-5-4-6-9-15/h2-13H,1H2,(H,20,21).
What are the key properties of 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid?
2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid has a molecular weight of 277.32 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid is sourced from PubChem (CID 87133982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).