2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride

C12H12ClNO3 — CID 57046657

IUPAC2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride
SMILESCOc1ccccc1C=CC(=O)NCC(=O)Cl
InChIInChI=1S/C12H12ClNO3/c1-17-10-5-3-2-4-9(10)6-7-12(16)14-8-11(13)15/h2-7H,8H2,1H3,(H,14,16)
InChIKeyUJLJWEXLNDVORA-UHFFFAOYSA-N
MW253.69 g/mol
LogP1.59
Rot. Bonds5

About 2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride

2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride (PubChem CID 57046657) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is 2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride.

Molecular Properties

Compound Name2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride
PubChem CID57046657
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride
SMILESCOc1ccccc1C=CC(=O)NCC(=O)Cl
InChIInChI=1S/C12H12ClNO3/c1-17-10-5-3-2-4-9(10)6-7-12(16)14-8-11(13)15/h2-7H,8H2,1H3,(H,14,16)
InChIKeyUJLJWEXLNDVORA-UHFFFAOYSA-N
XLogP1.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387522
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 103772890
(E)-3-(2-methoxyphenyl)-N-[(2R)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 40648014
N-heptyl-3-(2-methoxyphenyl)prop-2-enamide
CID 3506378
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4797449
(E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 9217685
N-[2-(2-benzylidenehydrazinyl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3977459
3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 103153296
(E)-3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 768479
(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 2176452

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride?
The IUPAC name of 2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride (CID 57046657) is 2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride.
What is the SMILES notation for 2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride?
The canonical SMILES for 2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride is COc1ccccc1C=CC(=O)NCC(=O)Cl.
What is the InChIKey of 2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride?
The InChIKey is UJLJWEXLNDVORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-17-10-5-3-2-4-9(10)6-7-12(16)14-8-11(13)15/h2-7H,8H2,1H3,(H,14,16).
What are the key properties of 2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride?
2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride has a molecular weight of 253.69 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride is sourced from PubChem (CID 57046657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).