[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate

C20H18Cl2FNO3 — CID 7786136

IUPAC[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccc(F)c1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2FNO3/c1-12(17-8-7-15(21)11-18(17)22)24-20(26)13(2)27-19(25)9-6-14-4-3-5-16(23)10-14/h3-13H,1-2H3,(H,24,26)/b9-6+/t12-,13-/m1/s1
InChIKeyNKUHERWFKHHOJX-BHAGLWOSSA-N
MW410.27 g/mol
LogP4.95
Rot. Bonds6

About [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate

[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 7786136) has the molecular formula C20H18Cl2FNO3 and a molecular weight of 410.27 g/mol. Its IUPAC name is [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID7786136
Molecular FormulaC20H18Cl2FNO3
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Name[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccc(F)c1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2FNO3/c1-12(17-8-7-15(21)11-18(17)22)24-20(26)13(2)27-19(25)9-6-14-4-3-5-16(23)10-14/h3-13H,1-2H3,(H,24,26)/b9-6+/t12-,13-/m1/s1
InChIKeyNKUHERWFKHHOJX-BHAGLWOSSA-N
XLogP4.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 54.95
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

[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate
CID 71953926
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8760068
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673431
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590476
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779971
4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851805
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779917
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786069
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779848
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021314
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(2-fluorophenoxy)propanamide
CID 7501082
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852841

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 7786136) is [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1cccc(F)c1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is NKUHERWFKHHOJX-BHAGLWOSSA-N. The full InChI is InChI=1S/C20H18Cl2FNO3/c1-12(17-8-7-15(21)11-18(17)22)24-20(26)13(2)27-19(25)9-6-14-4-3-5-16(23)10-14/h3-13H,1-2H3,(H,24,26)/b9-6+/t12-,13-/m1/s1.
What are the key properties of [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 410.27 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7786136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).