[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate

C16H20ClNO4 — CID 9063301

IUPAC[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)O[C@H](C)C(=O)Nc1cc(C)c(Cl)cc1OC
InChIInChI=1S/C16H20ClNO4/c1-5-6-7-15(19)22-11(3)16(20)18-13-8-10(2)12(17)9-14(13)21-4/h6-9,11H,5H2,1-4H3,(H,18,20)/b7-6+/t11-/m1/s1
InChIKeyKLJJYXSTYLRYQT-XUIVZRPNSA-N
MW325.79 g/mol
LogP3.49
Rot. Bonds6

About [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate

[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate (PubChem CID 9063301) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
PubChem CID9063301
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)O[C@H](C)C(=O)Nc1cc(C)c(Cl)cc1OC
InChIInChI=1S/C16H20ClNO4/c1-5-6-7-15(19)22-11(3)16(20)18-13-8-10(2)12(17)9-14(13)21-4/h6-9,11H,5H2,1-4H3,(H,18,20)/b7-6+/t11-/m1/s1
InChIKeyKLJJYXSTYLRYQT-XUIVZRPNSA-N
XLogP3.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 46619526
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673249
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063239
2-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 107902832
(2R)-2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 41192472
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9310800
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061446
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549965
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] furan-3-carboxylate
CID 46649016
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 46617573
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55425336
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55418182

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate?
The IUPAC name of [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate (CID 9063301) is [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate.
What is the SMILES notation for [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate?
The canonical SMILES for [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate is CC/C=C/C(=O)O[C@H](C)C(=O)Nc1cc(C)c(Cl)cc1OC.
What is the InChIKey of [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate?
The InChIKey is KLJJYXSTYLRYQT-XUIVZRPNSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-5-6-7-15(19)22-11(3)16(20)18-13-8-10(2)12(17)9-14(13)21-4/h6-9,11H,5H2,1-4H3,(H,18,20)/b7-6+/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate?
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate has a molecular weight of 325.79 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate is sourced from PubChem (CID 9063301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).