2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid

C19H17NO2 — CID 87741831

IUPAC2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
SMILESC=CC=CC(C=Cc1ccccc1)=C(C=C(C)C#N)C(=O)O
InChIInChI=1S/C19H17NO2/c1-3-4-10-17(12-11-16-8-6-5-7-9-16)18(19(21)22)13-15(2)14-20/h3-13H,1H2,2H3,(H,21,22)
InChIKeyGUNRYWYZSQOHOJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.29
Rot. Bonds6

About 2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid

2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid (PubChem CID 87741831) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
PubChem CID87741831
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
SMILESC=CC=CC(C=Cc1ccccc1)=C(C=C(C)C#N)C(=O)O
InChIInChI=1S/C19H17NO2/c1-3-4-10-17(12-11-16-8-6-5-7-9-16)18(19(21)22)13-15(2)14-20/h3-13H,1H2,2H3,(H,21,22)
InChIKeyGUNRYWYZSQOHOJ-UHFFFAOYSA-N
XLogP4.29
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.29
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-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 87133982
2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
CID 54095007
buta-1,3-dienylbenzene;2-methylprop-2-enoic acid
CID 160671566
5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid
CID 88506335
furan-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
CID 87552533
[(1E,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]benzene
CID 143083537
(2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile
CID 167178537
3-benzylidenehepta-1,4,6-trienylbenzene;hydrate
CID 87994384
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
[(1E,3Z)-2-methylhexa-1,3,5-trienyl]benzene
CID 143291688
carbonic acid;hexa-1,3,5-trienylbenzene
CID 118450762
(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 2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid?
The IUPAC name of 2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid (CID 87741831) is 2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid.
What is the SMILES notation for 2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid?
The canonical SMILES for 2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid is C=CC=CC(C=Cc1ccccc1)=C(C=C(C)C#N)C(=O)O.
What is the InChIKey of 2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid?
The InChIKey is GUNRYWYZSQOHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-3-4-10-17(12-11-16-8-6-5-7-9-16)18(19(21)22)13-15(2)14-20/h3-13H,1H2,2H3,(H,21,22).
What are the key properties of 2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid?
2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid has a molecular weight of 291.35 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid is sourced from PubChem (CID 87741831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).