2-[4-(pyridine-3-carbonyl)phenyl]pent-4-enoic acid

C17H15NO3 — CID 21391771

IUPAC2-[4-(pyridine-3-carbonyl)phenyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)c1ccc(C(=O)c2cccnc2)cc1
InChIInChI=1S/C17H15NO3/c1-2-4-15(17(20)21)12-6-8-13(9-7-12)16(19)14-5-3-10-18-11-14/h2-3,5-11,15H,1,4H2,(H,20,21)
InChIKeyVAWDNKXOJZOJHC-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.06
Rot. Bonds6

About 2-[4-(pyridine-3-carbonyl)phenyl]pent-4-enoic acid

2-[4-(pyridine-3-carbonyl)phenyl]pent-4-enoic acid (PubChem CID 21391771) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[4-(pyridine-3-carbonyl)phenyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[4-(pyridine-3-carbonyl)phenyl]pent-4-enoic acid
PubChem CID21391771
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-[4-(pyridine-3-carbonyl)phenyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)c1ccc(C(=O)c2cccnc2)cc1
InChIInChI=1S/C17H15NO3/c1-2-4-15(17(20)21)12-6-8-13(9-7-12)16(19)14-5-3-10-18-11-14/h2-3,5-11,15H,1,4H2,(H,20,21)
InChIKeyVAWDNKXOJZOJHC-UHFFFAOYSA-N
XLogP3.06
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(naphthalene-2-carbonyl)phenyl]pent-4-enoic acid
CID 21391762
2-(4-benzoylphenyl)butanoic acid
CID 22621594
(4-fluorophenyl)-pyridin-3-ylmethanone
CID 762660
ethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate
CID 70637609
(Z)-3-hydroxy-1-(4-propan-2-ylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 98470060
4,6-diphenylnona-1,8-dien-5-one
CID 69419927
3-cyclopentyl-2-(4-pyridin-3-ylphenyl)propanoic acid
CID 22467900
(2R)-2-(3-methoxyphenyl)pent-4-enoic acid
CID 124706268
CID 157283677
CID 157283677
CID 131854915
CID 131854915
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
nickel;pyridine-3-carboxylic acid
CID 174049937

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridine-3-carbonyl)phenyl]pent-4-enoic acid?
The IUPAC name of 2-[4-(pyridine-3-carbonyl)phenyl]pent-4-enoic acid (CID 21391771) is 2-[4-(pyridine-3-carbonyl)phenyl]pent-4-enoic acid.
What is the SMILES notation for 2-[4-(pyridine-3-carbonyl)phenyl]pent-4-enoic acid?
The canonical SMILES for 2-[4-(pyridine-3-carbonyl)phenyl]pent-4-enoic acid is C=CCC(C(=O)O)c1ccc(C(=O)c2cccnc2)cc1.
What is the InChIKey of 2-[4-(pyridine-3-carbonyl)phenyl]pent-4-enoic acid?
The InChIKey is VAWDNKXOJZOJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-2-4-15(17(20)21)12-6-8-13(9-7-12)16(19)14-5-3-10-18-11-14/h2-3,5-11,15H,1,4H2,(H,20,21).
What are the key properties of 2-[4-(pyridine-3-carbonyl)phenyl]pent-4-enoic acid?
2-[4-(pyridine-3-carbonyl)phenyl]pent-4-enoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyridine-3-carbonyl)phenyl]pent-4-enoic acid is sourced from PubChem (CID 21391771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).