2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide

C20H21NO4 — CID 52921022

IUPAC2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide
SMILESCOc1cc(OCC(N)=O)ccc1C(=O)/C=C/c1cc(C)ccc1C
InChIInChI=1S/C20H21NO4/c1-13-4-5-14(2)15(10-13)6-9-18(22)17-8-7-16(11-19(17)24-3)25-12-20(21)23/h4-11H,12H2,1-3H3,(H2,21,23)/b9-6+
InChIKeyJRUSEXGKVPFBTE-RMKNXTFCSA-N
MW339.39 g/mol
LogP3.07
Rot. Bonds7

About 2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide

2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide (PubChem CID 52921022) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide
PubChem CID52921022
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide
SMILESCOc1cc(OCC(N)=O)ccc1C(=O)/C=C/c1cc(C)ccc1C
InChIInChI=1S/C20H21NO4/c1-13-4-5-14(2)15(10-13)6-9-18(22)17-8-7-16(11-19(17)24-3)25-12-20(21)23/h4-11H,12H2,1-3H3,(H2,21,23)/b9-6+
InChIKeyJRUSEXGKVPFBTE-RMKNXTFCSA-N
XLogP3.07
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 52920702
2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide
CID 52920956
(E)-1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylphenyl)prop-2-en-1-one
CID 7947875
(E)-1-(2-methoxy-4-methylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 24561832
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
(E)-3-(2,4-diethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 139826664
3-(2-hydroxy-4-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826440
1-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 3425337
2-[2-[(E)-3-(2-methoxy-4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 24561849
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4281561
2-methoxy-4-(2-oxopropoxy)benzamide
CID 91220438
1-(2,4-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 69051242

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide (CID 52921022) is 2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide is COc1cc(OCC(N)=O)ccc1C(=O)/C=C/c1cc(C)ccc1C.
What is the InChIKey of 2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide?
The InChIKey is JRUSEXGKVPFBTE-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13-4-5-14(2)15(10-13)6-9-18(22)17-8-7-16(11-19(17)24-3)25-12-20(21)23/h4-11H,12H2,1-3H3,(H2,21,23)/b9-6+.
What are the key properties of 2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide?
2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide has a molecular weight of 339.39 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide is sourced from PubChem (CID 52921022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).