[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate

C21H21FN2O4 — CID 46620983

IUPAC[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C21H21FN2O4/c1-13-9-10-17(12-18(13)22)24-20(26)14(2)28-21(27)19(23-15(3)25)11-16-7-5-4-6-8-16/h4-12,14H,1-3H3,(H,23,25)(H,24,26)/b19-11-
InChIKeyOGMBZJIEQUGVOG-ODLFYWEKSA-N
MW384.41 g/mol
LogP3.18
Rot. Bonds6

About [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate

[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 46620983) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID46620983
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C21H21FN2O4/c1-13-9-10-17(12-18(13)22)24-20(26)14(2)28-21(27)19(23-15(3)25)11-16-7-5-4-6-8-16/h4-12,14H,1-3H3,(H,23,25)(H,24,26)/b19-11-
InChIKeyOGMBZJIEQUGVOG-ODLFYWEKSA-N
XLogP3.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 51109404
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229306
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7555105
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7555096
[1-oxo-1-(2-phenylanilino)propan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 18273405
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 42898631
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284785
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229376
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8740205
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 8740786
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045
[1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 24687899

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 46620983) is [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)Nc1ccc(C)c(F)c1.
What is the InChIKey of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is OGMBZJIEQUGVOG-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-13-9-10-17(12-18(13)22)24-20(26)14(2)28-21(27)19(23-15(3)25)11-16-7-5-4-6-8-16/h4-12,14H,1-3H3,(H,23,25)(H,24,26)/b19-11-.
What are the key properties of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 384.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 46620983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).