methyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate

C14H16ClNO4 — CID 12796233

IUPACmethyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate
SMILESC=CCOc1ccc(CC(=O)NCC(=O)OC)cc1Cl
InChIInChI=1S/C14H16ClNO4/c1-3-6-20-12-5-4-10(7-11(12)15)8-13(17)16-9-14(18)19-2/h3-5,7H,1,6,8-9H2,2H3,(H,16,17)
InChIKeyHCWVTZNCEZIIAT-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.74
Rot. Bonds7

About methyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate

methyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate (PubChem CID 12796233) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is methyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate
PubChem CID12796233
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Namemethyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate
SMILESC=CCOc1ccc(CC(=O)NCC(=O)OC)cc1Cl
InChIInChI=1S/C14H16ClNO4/c1-3-6-20-12-5-4-10(7-11(12)15)8-13(17)16-9-14(18)19-2/h3-5,7H,1,6,8-9H2,2H3,(H,16,17)
InChIKeyHCWVTZNCEZIIAT-UHFFFAOYSA-N
XLogP1.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[tert-butyl(dimethyl)silyl] 2-(3-chloro-4-prop-2-enoxyphenyl)acetate
CID 6429910
2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methoxy]-3-methoxyphenyl]acetic acid
CID 3534941
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]acetate
CID 27682247
methyl 2-[4-(2-aminoethoxy)-3-chlorophenyl]acetate
CID 69211137
(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 88722035
2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122128997
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
2-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 110767026
2-(3-chloro-4-methoxyphenyl)-N-(2-hydroxyethyl)acetamide
CID 96662357
N-(2-aminoethyl)-2-(3-chloro-4-ethoxyphenyl)acetamide
CID 95464919
2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid
CID 68674202
2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol
CID 111469460

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate (CID 12796233) is methyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate is C=CCOc1ccc(CC(=O)NCC(=O)OC)cc1Cl.
What is the InChIKey of methyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate?
The InChIKey is HCWVTZNCEZIIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-3-6-20-12-5-4-10(7-11(12)15)8-13(17)16-9-14(18)19-2/h3-5,7H,1,6,8-9H2,2H3,(H,16,17).
What are the key properties of methyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate?
methyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate has a molecular weight of 297.74 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate is sourced from PubChem (CID 12796233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).