(E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide

C22H18F2N2O2 — CID 22473232

IUPAC(E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1cccc(F)c1F)c1cccc(Oc2ccncc2)c1
InChIInChI=1S/C22H18F2N2O2/c1-15(26-21(27)9-8-16-4-3-7-20(23)22(16)24)17-5-2-6-19(14-17)28-18-10-12-25-13-11-18/h2-15H,1H3,(H,26,27)/b9-8+
InChIKeyHPYQZJDXYZZUKC-CMDGGOBGSA-N
MW380.39 g/mol
LogP5.04
Rot. Bonds6

About (E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide

(E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide (PubChem CID 22473232) has the molecular formula C22H18F2N2O2 and a molecular weight of 380.39 g/mol. Its IUPAC name is (E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
PubChem CID22473232
Molecular FormulaC22H18F2N2O2
Molecular Weight380.39 g/mol
Exact Mass380.13
IUPAC Name(E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1cccc(F)c1F)c1cccc(Oc2ccncc2)c1
InChIInChI=1S/C22H18F2N2O2/c1-15(26-21(27)9-8-16-4-3-7-20(23)22(16)24)17-5-2-6-19(14-17)28-18-10-12-25-13-11-18/h2-15H,1H3,(H,26,27)/b9-8+
InChIKeyHPYQZJDXYZZUKC-CMDGGOBGSA-N
XLogP5.04
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-pyridin-4-yl-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 20791792
(E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 22473276
(E)-3-(3-methylphenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 20791769
(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 10473817
(E)-3-(4-chloro-2-fluorophenyl)-N-[1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473312
(E)-3-(2-fluorophenyl)prop-2-enoic acid;(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethyl]prop-2-enamide;(1S)-1-(3-pyrimidin-2-yloxyphenyl)ethanamine
CID 158262697
(E)-3-(2,4-difluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473269
(E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide
CID 20791748
(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide
CID 10023539
3-(2-methylphenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 91235343
(E)-3-(2-methylphenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473299
(E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 20791745

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide (CID 22473232) is (E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide is CC(NC(=O)/C=C/c1cccc(F)c1F)c1cccc(Oc2ccncc2)c1.
What is the InChIKey of (E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide?
The InChIKey is HPYQZJDXYZZUKC-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H18F2N2O2/c1-15(26-21(27)9-8-16-4-3-7-20(23)22(16)24)17-5-2-6-19(14-17)28-18-10-12-25-13-11-18/h2-15H,1H3,(H,26,27)/b9-8+.
What are the key properties of (E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide?
(E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide has a molecular weight of 380.39 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 22473232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).