[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

C18H14ClF2NO3 — CID 7880754

IUPAC[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C18H14ClF2NO3/c1-11(18(24)22-16-5-3-2-4-15(16)21)25-17(23)9-7-12-6-8-14(20)13(19)10-12/h2-11H,1H3,(H,22,24)/b9-7+/t11-/m1/s1
InChIKeyACIDIMLRUAPQOV-MXMFLMJRSA-N
MW365.76 g/mol
LogP4.20
Rot. Bonds5

About [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (PubChem CID 7880754) has the molecular formula C18H14ClF2NO3 and a molecular weight of 365.76 g/mol. Its IUPAC name is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
PubChem CID7880754
Molecular FormulaC18H14ClF2NO3
Molecular Weight365.76 g/mol
Exact Mass365.06
IUPAC Name[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C18H14ClF2NO3/c1-11(18(24)22-16-5-3-2-4-15(16)21)25-17(23)9-7-12-6-8-14(20)13(19)10-12/h2-11H,1H3,(H,22,24)/b9-7+/t11-/m1/s1
InChIKeyACIDIMLRUAPQOV-MXMFLMJRSA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.76
LogP ≤ 54.20
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

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8955180
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726481
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 6244851
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852584
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605242
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880873
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760379
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8955162
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852841
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 46684955
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486148
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8942751

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (CID 7880754) is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)Nc1ccccc1F.
What is the InChIKey of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The InChIKey is ACIDIMLRUAPQOV-MXMFLMJRSA-N. The full InChI is InChI=1S/C18H14ClF2NO3/c1-11(18(24)22-16-5-3-2-4-15(16)21)25-17(23)9-7-12-6-8-14(20)13(19)10-12/h2-11H,1H3,(H,22,24)/b9-7+/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate has a molecular weight of 365.76 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7880754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).