3-[5-(2-cyanoprop-1-enyl)-3-ethenyl-2-methylphenyl]-2-methylprop-2-enoic acid

C17H17NO2 — CID 70453867

IUPAC3-[5-(2-cyanoprop-1-enyl)-3-ethenyl-2-methylphenyl]-2-methylprop-2-enoic acid
SMILESC=Cc1cc(C=C(C)C#N)cc(C=C(C)C(=O)O)c1C
InChIInChI=1S/C17H17NO2/c1-5-15-8-14(6-11(2)10-18)9-16(13(15)4)7-12(3)17(19)20/h5-9H,1H2,2-4H3,(H,19,20)
InChIKeyCFAMYSAKJDDOFQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP4.05
Rot. Bonds4

About 3-[5-(2-cyanoprop-1-enyl)-3-ethenyl-2-methylphenyl]-2-methylprop-2-enoic acid

3-[5-(2-cyanoprop-1-enyl)-3-ethenyl-2-methylphenyl]-2-methylprop-2-enoic acid (PubChem CID 70453867) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[5-(2-cyanoprop-1-enyl)-3-ethenyl-2-methylphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(2-cyanoprop-1-enyl)-3-ethenyl-2-methylphenyl]-2-methylprop-2-enoic acid
PubChem CID70453867
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name3-[5-(2-cyanoprop-1-enyl)-3-ethenyl-2-methylphenyl]-2-methylprop-2-enoic acid
SMILESC=Cc1cc(C=C(C)C#N)cc(C=C(C)C(=O)O)c1C
InChIInChI=1S/C17H17NO2/c1-5-15-8-14(6-11(2)10-18)9-16(13(15)4)7-12(3)17(19)20/h5-9H,1H2,2-4H3,(H,19,20)
InChIKeyCFAMYSAKJDDOFQ-UHFFFAOYSA-N
XLogP4.05
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 54.05
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-cyanoprop-1-enyl)-3-ethenyl-2-methylphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[5-(2-cyanoprop-1-enyl)-3-ethenyl-2-methylphenyl]-2-methylprop-2-enoic acid (CID 70453867) is 3-[5-(2-cyanoprop-1-enyl)-3-ethenyl-2-methylphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[5-(2-cyanoprop-1-enyl)-3-ethenyl-2-methylphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[5-(2-cyanoprop-1-enyl)-3-ethenyl-2-methylphenyl]-2-methylprop-2-enoic acid is C=Cc1cc(C=C(C)C#N)cc(C=C(C)C(=O)O)c1C.
What is the InChIKey of 3-[5-(2-cyanoprop-1-enyl)-3-ethenyl-2-methylphenyl]-2-methylprop-2-enoic acid?
The InChIKey is CFAMYSAKJDDOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-5-15-8-14(6-11(2)10-18)9-16(13(15)4)7-12(3)17(19)20/h5-9H,1H2,2-4H3,(H,19,20).
What are the key properties of 3-[5-(2-cyanoprop-1-enyl)-3-ethenyl-2-methylphenyl]-2-methylprop-2-enoic acid?
3-[5-(2-cyanoprop-1-enyl)-3-ethenyl-2-methylphenyl]-2-methylprop-2-enoic acid has a molecular weight of 267.33 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-cyanoprop-1-enyl)-3-ethenyl-2-methylphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 70453867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).