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

C21H22ClNO6 — CID 2603161

IUPAC[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)ccc2OC)c(OC)c1
InChIInChI=1S/C21H22ClNO6/c1-13(21(25)23-17-11-15(22)7-9-18(17)27-3)29-20(24)10-6-14-5-8-16(26-2)12-19(14)28-4/h5-13H,1-4H3,(H,23,25)/b10-6+/t13-/m0/s1
InChIKeyNLSYZOKIFQGFAT-PPOCWRSBSA-N
MW419.86 g/mol
LogP3.95
Rot. Bonds8

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

[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 2603161) has the molecular formula C21H22ClNO6 and a molecular weight of 419.86 g/mol. Its IUPAC name is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID2603161
Molecular FormulaC21H22ClNO6
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)ccc2OC)c(OC)c1
InChIInChI=1S/C21H22ClNO6/c1-13(21(25)23-17-11-15(22)7-9-18(17)27-3)29-20(24)10-6-14-5-8-16(26-2)12-19(14)28-4/h5-13H,1-4H3,(H,23,25)/b10-6+/t13-/m0/s1
InChIKeyNLSYZOKIFQGFAT-PPOCWRSBSA-N
XLogP3.95
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 46619075
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561151
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779971
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604428
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7043369
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(7-methoxynaphthalen-2-yl)oxypropanamide
CID 7652556
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 55525148
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604433
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 46788413
(4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 732877
2-(4-chlorophenoxy)-N-(2,5-dimethoxyphenyl)propanamide
CID 4943920
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 2603161) is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)ccc2OC)c(OC)c1.
What is the InChIKey of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is NLSYZOKIFQGFAT-PPOCWRSBSA-N. The full InChI is InChI=1S/C21H22ClNO6/c1-13(21(25)23-17-11-15(22)7-9-18(17)27-3)29-20(24)10-6-14-5-8-16(26-2)12-19(14)28-4/h5-13H,1-4H3,(H,23,25)/b10-6+/t13-/m0/s1.
What are the key properties of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 419.86 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2603161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).