[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate

C25H22FNO4 — CID 7485480

IUPAC[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccccc1F)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H22FNO4/c1-18(31-24(28)16-11-20-9-5-6-10-23(20)26)25(29)27-21-12-14-22(15-13-21)30-17-19-7-3-2-4-8-19/h2-16,18H,17H2,1H3,(H,27,29)/b16-11+/t18-/m1/s1
InChIKeyCFZUNRJWUDKHDZ-QIPHDZALSA-N
MW419.45 g/mol
LogP4.99
Rot. Bonds8

About [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate

[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 7485480) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID7485480
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccccc1F)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H22FNO4/c1-18(31-24(28)16-11-20-9-5-6-10-23(20)26)25(29)27-21-12-14-22(15-13-21)30-17-19-7-3-2-4-8-19/h2-16,18H,17H2,1H3,(H,27,29)/b16-11+/t18-/m1/s1
InChIKeyCFZUNRJWUDKHDZ-QIPHDZALSA-N
XLogP4.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.99
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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Related Compounds

[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767300
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973500
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485324
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8650925
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550145
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 2,6-difluorobenzoate
CID 7725700
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970520
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759131
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 55365994
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973848

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 7485480) is [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccccc1F)C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is CFZUNRJWUDKHDZ-QIPHDZALSA-N. The full InChI is InChI=1S/C25H22FNO4/c1-18(31-24(28)16-11-20-9-5-6-10-23(20)26)25(29)27-21-12-14-22(15-13-21)30-17-19-7-3-2-4-8-19/h2-16,18H,17H2,1H3,(H,27,29)/b16-11+/t18-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 419.45 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7485480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).