(E)-3-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enoic acid

C17H17NO2 — CID 776240

IUPAC(E)-3-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enoic acid
SMILESCCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1
InChIInChI=1S/C17H17NO2/c1-2-3-14-6-10-16(18-12-14)15-8-4-13(5-9-15)7-11-17(19)20/h4-12H,2-3H2,1H3,(H,19,20)/b11-7+
InChIKeyJJIZGFRMYDAVKA-YRNVUSSQSA-N
MW267.33 g/mol
LogP3.80
Rot. Bonds5

About (E)-3-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enoic acid

(E)-3-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enoic acid (PubChem CID 776240) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (E)-3-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enoic acid
PubChem CID776240
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(E)-3-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enoic acid
SMILESCCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1
InChIInChI=1S/C17H17NO2/c1-2-3-14-6-10-16(18-12-14)15-8-4-13(5-9-15)7-11-17(19)20/h4-12H,2-3H2,1H3,(H,19,20)/b11-7+
InChIKeyJJIZGFRMYDAVKA-YRNVUSSQSA-N
XLogP3.80
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enoic acid (CID 776240) is (E)-3-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enoic acid is CCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1.
What is the InChIKey of (E)-3-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enoic acid?
The InChIKey is JJIZGFRMYDAVKA-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H17NO2/c1-2-3-14-6-10-16(18-12-14)15-8-4-13(5-9-15)7-11-17(19)20/h4-12H,2-3H2,1H3,(H,19,20)/b11-7+.
What are the key properties of (E)-3-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enoic acid has a molecular weight of 267.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 776240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).