3-(2,3-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]prop-2-enamide

C22H19F2NO3 — CID 90755310

IUPAC3-(2,3-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]prop-2-enamide
SMILESO=C(C=Cc1cccc(F)c1F)N[C@H](c1ccc2ccccc2c1)[C@H](O)CO
InChIInChI=1S/C22H19F2NO3/c23-18-7-3-6-15(21(18)24)10-11-20(28)25-22(19(27)13-26)17-9-8-14-4-1-2-5-16(14)12-17/h1-12,19,22,26-27H,13H2,(H,25,28)/t19-,22-/m1/s1
InChIKeyKMUIUOMSLREFFW-DENIHFKCSA-N
MW383.39 g/mol
LogP3.34
Rot. Bonds6

About 3-(2,3-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]prop-2-enamide

3-(2,3-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]prop-2-enamide (PubChem CID 90755310) has the molecular formula C22H19F2NO3 and a molecular weight of 383.39 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]prop-2-enamide
PubChem CID90755310
Molecular FormulaC22H19F2NO3
Molecular Weight383.39 g/mol
Exact Mass383.13
IUPAC Name3-(2,3-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]prop-2-enamide
SMILESO=C(C=Cc1cccc(F)c1F)N[C@H](c1ccc2ccccc2c1)[C@H](O)CO
InChIInChI=1S/C22H19F2NO3/c23-18-7-3-6-15(21(18)24)10-11-20(28)25-22(19(27)13-26)17-9-8-14-4-1-2-5-16(14)12-17/h1-12,19,22,26-27H,13H2,(H,25,28)/t19-,22-/m1/s1
InChIKeyKMUIUOMSLREFFW-DENIHFKCSA-N
XLogP3.34
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]-3-(4-methylphenyl)prop-2-enamide
CID 90900808
(E)-3-(2-methylphenyl)-N-(1-naphthalen-2-ylethyl)prop-2-enamide
CID 20744344
N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]-3-(3-methylphenyl)prop-2-enamide
CID 91155586
(E)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)prop-2-enamide
CID 9258220
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)prop-2-enamide
CID 9258223
(E)-3-(2-fluorophenyl)-N-naphthalen-2-ylprop-2-enamide
CID 8762219
(E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93040792
3-(2-fluorophenyl)-N-[1-(4-propan-2-ylphenyl)ethyl]prop-2-enamide
CID 4634324
3-(3-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide
CID 91321307
(E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 22473232
1,2-difluoro-3-[(E)-prop-1-enyl]benzene;N-[1-(7-methoxynaphthalen-2-yl)ethyl]acetamide
CID 142902018
methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277808

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]prop-2-enamide?
The IUPAC name of 3-(2,3-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]prop-2-enamide (CID 90755310) is 3-(2,3-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]prop-2-enamide.
What is the SMILES notation for 3-(2,3-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]prop-2-enamide?
The canonical SMILES for 3-(2,3-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]prop-2-enamide is O=C(C=Cc1cccc(F)c1F)N[C@H](c1ccc2ccccc2c1)[C@H](O)CO.
What is the InChIKey of 3-(2,3-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]prop-2-enamide?
The InChIKey is KMUIUOMSLREFFW-DENIHFKCSA-N. The full InChI is InChI=1S/C22H19F2NO3/c23-18-7-3-6-15(21(18)24)10-11-20(28)25-22(19(27)13-26)17-9-8-14-4-1-2-5-16(14)12-17/h1-12,19,22,26-27H,13H2,(H,25,28)/t19-,22-/m1/s1.
What are the key properties of 3-(2,3-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]prop-2-enamide?
3-(2,3-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]prop-2-enamide has a molecular weight of 383.39 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]prop-2-enamide is sourced from PubChem (CID 90755310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).