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

C19H17ClFNO4 — CID 8973848

IUPAC[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccccc2F)cc1Cl
InChIInChI=1S/C19H17ClFNO4/c1-12(19(24)22-14-8-9-17(25-2)15(20)11-14)26-18(23)10-7-13-5-3-4-6-16(13)21/h3-12H,1-2H3,(H,22,24)/b10-7+/t12-/m0/s1
InChIKeyHSBWLGCOSNDYFW-PMDBQALLSA-N
MW377.80 g/mol
LogP4.07
Rot. Bonds6

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

[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 8973848) has the molecular formula C19H17ClFNO4 and a molecular weight of 377.80 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID8973848
Molecular FormulaC19H17ClFNO4
Molecular Weight377.80 g/mol
Exact Mass377.08
IUPAC Name[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccccc2F)cc1Cl
InChIInChI=1S/C19H17ClFNO4/c1-12(19(24)22-14-8-9-17(25-2)15(20)11-14)26-18(23)10-7-13-5-3-4-6-16(13)21/h3-12H,1-2H3,(H,22,24)/b10-7+/t12-/m0/s1
InChIKeyHSBWLGCOSNDYFW-PMDBQALLSA-N
XLogP4.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 54.07
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

[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973500
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8976027
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8953720
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738760
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485324
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970520
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970965
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022308
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973937
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786960
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485480
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8886294

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 8973848) is [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is COc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccccc2F)cc1Cl.
What is the InChIKey of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is HSBWLGCOSNDYFW-PMDBQALLSA-N. The full InChI is InChI=1S/C19H17ClFNO4/c1-12(19(24)22-14-8-9-17(25-2)15(20)11-14)26-18(23)10-7-13-5-3-4-6-16(13)21/h3-12H,1-2H3,(H,22,24)/b10-7+/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 377.80 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8973848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).