(E)-3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enal

C14H9ClFNO — CID 86633276

IUPAC(E)-3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enal
SMILESO=C/C(=C/c1cccnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C14H9ClFNO/c15-14-11(2-1-7-17-14)8-12(9-18)10-3-5-13(16)6-4-10/h1-9H/b12-8-
InChIKeyRMRZQPIMMTZZLY-WQLSENKSSA-N
MW261.68 g/mol
LogP3.61
Rot. Bonds3

About (E)-3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enal

(E)-3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enal (PubChem CID 86633276) has the molecular formula C14H9ClFNO and a molecular weight of 261.68 g/mol. Its IUPAC name is (E)-3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enal
PubChem CID86633276
Molecular FormulaC14H9ClFNO
Molecular Weight261.68 g/mol
Exact Mass261.04
IUPAC Name(E)-3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enal
SMILESO=C/C(=C/c1cccnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C14H9ClFNO/c15-14-11(2-1-7-17-14)8-12(9-18)10-3-5-13(16)6-4-10/h1-9H/b12-8-
InChIKeyRMRZQPIMMTZZLY-WQLSENKSSA-N
XLogP3.61
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enal?
The IUPAC name of (E)-3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enal (CID 86633276) is (E)-3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enal?
The canonical SMILES for (E)-3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enal is O=C/C(=C/c1cccnc1Cl)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enal?
The InChIKey is RMRZQPIMMTZZLY-WQLSENKSSA-N. The full InChI is InChI=1S/C14H9ClFNO/c15-14-11(2-1-7-17-14)8-12(9-18)10-3-5-13(16)6-4-10/h1-9H/b12-8-.
What are the key properties of (E)-3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enal?
(E)-3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enal has a molecular weight of 261.68 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enal is sourced from PubChem (CID 86633276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).