[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C20H19ClFNO5 — CID 8665661

IUPAC[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2F)cc(OC)c1
InChIInChI=1S/C20H19ClFNO5/c1-12(20(25)23-18-6-5-14(21)10-17(18)22)28-19(24)7-4-13-8-15(26-2)11-16(9-13)27-3/h4-12H,1-3H3,(H,23,25)/b7-4+/t12-/m1/s1
InChIKeyAMQSEYQCHWPDGR-RPTYSRGTSA-N
MW407.83 g/mol
LogP4.08
Rot. Bonds7

About [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8665661) has the molecular formula C20H19ClFNO5 and a molecular weight of 407.83 g/mol. Its IUPAC name is [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8665661
Molecular FormulaC20H19ClFNO5
Molecular Weight407.83 g/mol
Exact Mass407.09
IUPAC Name[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2F)cc(OC)c1
InChIInChI=1S/C20H19ClFNO5/c1-12(20(25)23-18-6-5-14(21)10-17(18)22)28-19(24)7-4-13-8-15(26-2)11-16(9-13)27-3/h4-12H,1-3H3,(H,23,25)/b7-4+/t12-/m1/s1
InChIKeyAMQSEYQCHWPDGR-RPTYSRGTSA-N
XLogP4.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665239
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8955180
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665707
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 55416672
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852841
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779971
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880754
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384914
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740445
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605242
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 42985001
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665263

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8665661) is [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2F)cc(OC)c1.
What is the InChIKey of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is AMQSEYQCHWPDGR-RPTYSRGTSA-N. The full InChI is InChI=1S/C20H19ClFNO5/c1-12(20(25)23-18-6-5-14(21)10-17(18)22)28-19(24)7-4-13-8-15(26-2)11-16(9-13)27-3/h4-12H,1-3H3,(H,23,25)/b7-4+/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 407.83 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8665661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).