3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid

C15H12N2O3 — CID 54180084

IUPAC3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccccc1)C(=O)Nc1ccncc1
InChIInChI=1S/C15H12N2O3/c18-14(17-12-6-8-16-9-7-12)13(15(19)20)10-11-4-2-1-3-5-11/h1-10H,(H,19,20)(H,16,17,18)
InChIKeyPBEDDFOFCVVLIF-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.19
Rot. Bonds4

About 3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid

3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid (PubChem CID 54180084) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid
PubChem CID54180084
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccccc1)C(=O)Nc1ccncc1
InChIInChI=1S/C15H12N2O3/c18-14(17-12-6-8-16-9-7-12)13(15(19)20)10-11-4-2-1-3-5-11/h1-10H,(H,19,20)(H,16,17,18)
InChIKeyPBEDDFOFCVVLIF-UHFFFAOYSA-N
XLogP2.19
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid?
The IUPAC name of 3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid (CID 54180084) is 3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid.
What is the SMILES notation for 3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid?
The canonical SMILES for 3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid is O=C(O)C(=Cc1ccccc1)C(=O)Nc1ccncc1.
What is the InChIKey of 3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid?
The InChIKey is PBEDDFOFCVVLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-14(17-12-6-8-16-9-7-12)13(15(19)20)10-11-4-2-1-3-5-11/h1-10H,(H,19,20)(H,16,17,18).
What are the key properties of 3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid?
3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid is sourced from PubChem (CID 54180084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).