[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C21H21BrFNO5 — CID 27469078

IUPAC[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(Br)cc2F)cc1OC
InChIInChI=1S/C21H21BrFNO5/c1-4-28-18-9-5-14(11-19(18)27-3)6-10-20(25)29-13(2)21(26)24-17-8-7-15(22)12-16(17)23/h5-13H,4H2,1-3H3,(H,24,26)/b10-6+/t13-/m1/s1
InChIKeyFHPMXVMTYIXRCF-BCRSCGJKSA-N
MW466.30 g/mol
LogP4.58
Rot. Bonds8

About [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 27469078) has the molecular formula C21H21BrFNO5 and a molecular weight of 466.30 g/mol. Its IUPAC name is [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID27469078
Molecular FormulaC21H21BrFNO5
Molecular Weight466.30 g/mol
Exact Mass465.06
IUPAC Name[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(Br)cc2F)cc1OC
InChIInChI=1S/C21H21BrFNO5/c1-4-28-18-9-5-14(11-19(18)27-3)6-10-20(25)29-13(2)21(26)24-17-8-7-15(22)12-16(17)23/h5-13H,4H2,1-3H3,(H,24,26)/b10-6+/t13-/m1/s1
InChIKeyFHPMXVMTYIXRCF-BCRSCGJKSA-N
XLogP4.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253540
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 8984635
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8741237
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253574
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001183
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726481
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654012
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654009
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823307
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8741217
[1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18287145
(E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 53267301

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 27469078) is [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(Br)cc2F)cc1OC.
What is the InChIKey of [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is FHPMXVMTYIXRCF-BCRSCGJKSA-N. The full InChI is InChI=1S/C21H21BrFNO5/c1-4-28-18-9-5-14(11-19(18)27-3)6-10-20(25)29-13(2)21(26)24-17-8-7-15(22)12-16(17)23/h5-13H,4H2,1-3H3,(H,24,26)/b10-6+/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 466.30 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 27469078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).