2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid

C17H17NO2 — CID 87997778

IUPAC2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid
SMILESCCC(C=CC#N)C(=CC=Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H17NO2/c1-2-15(11-7-13-18)16(17(19)20)12-6-10-14-8-4-3-5-9-14/h3-12,15H,2H2,1H3,(H,19,20)
InChIKeyCHNRUDMPJXMYIN-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.82
Rot. Bonds6

About 2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid

2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid (PubChem CID 87997778) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid
PubChem CID87997778
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid
SMILESCCC(C=CC#N)C(=CC=Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H17NO2/c1-2-15(11-7-13-18)16(17(19)20)12-6-10-14-8-4-3-5-9-14/h3-12,15H,2H2,1H3,(H,19,20)
InChIKeyCHNRUDMPJXMYIN-UHFFFAOYSA-N
XLogP3.82
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.82
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-cinnamylidene-3-methylhepta-4,6-dienoic acid
CID 87092275
2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 88800500
(2Z,4E)-5-phenylpenta-2,4-dienenitrile
CID 11715210
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
but-2-ene;5-phenylpenta-2,4-dienenitrile
CID 158887815
ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid)
CID 173388438
2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid
CID 87526771
2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid
CID 87897084
5-phenyl-2-sulfanylpenta-2,4-dienoic acid
CID 965917
(2E,4E)-N-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylpenta-2,4-dienamide
CID 11299927
2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 87133982
buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile
CID 159572196

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid?
The IUPAC name of 2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid (CID 87997778) is 2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid.
What is the SMILES notation for 2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid?
The canonical SMILES for 2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid is CCC(C=CC#N)C(=CC=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid?
The InChIKey is CHNRUDMPJXMYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-2-15(11-7-13-18)16(17(19)20)12-6-10-14-8-4-3-5-9-14/h3-12,15H,2H2,1H3,(H,19,20).
What are the key properties of 2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid?
2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid has a molecular weight of 267.33 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid is sourced from PubChem (CID 87997778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).