4-[4-[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide

C22H16ClFN2O3 — CID 134149341

IUPAC4-[4-[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccc(F)cc3Cl)cc2)ccn1
InChIInChI=1S/C22H16ClFN2O3/c1-25-22(28)20-13-18(10-11-26-20)29-17-7-3-15(4-8-17)21(27)9-5-14-2-6-16(24)12-19(14)23/h2-13H,1H3,(H,25,28)/b9-5+
InChIKeyVWHZDRNTNIPZCS-WEVVVXLNSA-N
MW410.83 g/mol
LogP4.92
Rot. Bonds6

About 4-[4-[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 134149341) has the molecular formula C22H16ClFN2O3 and a molecular weight of 410.83 g/mol. Its IUPAC name is 4-[4-[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID134149341
Molecular FormulaC22H16ClFN2O3
Molecular Weight410.83 g/mol
Exact Mass410.08
IUPAC Name4-[4-[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccc(F)cc3Cl)cc2)ccn1
InChIInChI=1S/C22H16ClFN2O3/c1-25-22(28)20-13-18(10-11-26-20)29-17-7-3-15(4-8-17)21(27)9-5-14-2-6-16(24)12-19(14)23/h2-13H,1H3,(H,25,28)/b9-5+
InChIKeyVWHZDRNTNIPZCS-WEVVVXLNSA-N
XLogP4.92
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[4-[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide (CID 134149341) is 4-[4-[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccc(F)cc3Cl)cc2)ccn1.
What is the InChIKey of 4-[4-[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is VWHZDRNTNIPZCS-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H16ClFN2O3/c1-25-22(28)20-13-18(10-11-26-20)29-17-7-3-15(4-8-17)21(27)9-5-14-2-6-16(24)12-19(14)23/h2-13H,1H3,(H,25,28)/b9-5+.
What are the key properties of 4-[4-[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 410.83 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 134149341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).