[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

C22H24ClNO5 — CID 7726271

IUPAC[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2)ccc1OC(C)C
InChIInChI=1S/C22H24ClNO5/c1-14(2)28-19-10-8-16(12-20(19)27-4)9-11-21(25)29-15(3)22(26)24-18-7-5-6-17(23)13-18/h5-15H,1-4H3,(H,24,26)/b11-9+/t15-/m1/s1
InChIKeyYKTKTEASFSILGG-SLZMIMFISA-N
MW417.89 g/mol
LogP4.72
Rot. Bonds8

About [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 7726271) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID7726271
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2)ccc1OC(C)C
InChIInChI=1S/C22H24ClNO5/c1-14(2)28-19-10-8-16(12-20(19)27-4)9-11-21(25)29-15(3)22(26)24-18-7-5-6-17(23)13-18/h5-15H,1-4H3,(H,24,26)/b11-9+/t15-/m1/s1
InChIKeyYKTKTEASFSILGG-SLZMIMFISA-N
XLogP4.72
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.72
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

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726557
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726788
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726481
[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4211254
[1-(3-methylanilino)-1-oxopropan-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 71953889
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7621701
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 1410120
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 55416921
[(2S)-1-anilino-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7790723
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8741217
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2479720
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603883

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (CID 7726271) is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2)ccc1OC(C)C.
What is the InChIKey of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is YKTKTEASFSILGG-SLZMIMFISA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-14(2)28-19-10-8-16(12-20(19)27-4)9-11-21(25)29-15(3)22(26)24-18-7-5-6-17(23)13-18/h5-15H,1-4H3,(H,24,26)/b11-9+/t15-/m1/s1.
What are the key properties of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 417.89 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 7726271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).