[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate

C15H15ClFNO3 — CID 7779075

IUPAC[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C15H15ClFNO3/c1-3-4-5-6-14(19)21-10(2)15(20)18-13-8-7-11(17)9-12(13)16/h3-10H,1-2H3,(H,18,20)/b4-3+,6-5+/t10-/m0/s1
InChIKeyQSENCBHGNMBNGD-POOPIXKXSA-N
MW311.74 g/mol
LogP3.48
Rot. Bonds5

About [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 7779075) has the molecular formula C15H15ClFNO3 and a molecular weight of 311.74 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
PubChem CID7779075
Molecular FormulaC15H15ClFNO3
Molecular Weight311.74 g/mol
Exact Mass311.07
IUPAC Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C15H15ClFNO3/c1-3-4-5-6-14(19)21-10(2)15(20)18-13-8-7-11(17)9-12(13)16/h3-10H,1-2H3,(H,18,20)/b4-3+,6-5+/t10-/m0/s1
InChIKeyQSENCBHGNMBNGD-POOPIXKXSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852975
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736329
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-but-2-enoate
CID 7981052
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850668
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966022
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
CID 7851242
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486141
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984660
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8955180
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate
CID 3277277

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate (CID 7779075) is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is QSENCBHGNMBNGD-POOPIXKXSA-N. The full InChI is InChI=1S/C15H15ClFNO3/c1-3-4-5-6-14(19)21-10(2)15(20)18-13-8-7-11(17)9-12(13)16/h3-10H,1-2H3,(H,18,20)/b4-3+,6-5+/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 311.74 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 7779075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).