2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide

C21H18FNO5 — CID 155533256

IUPAC2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide
SMILESO=C(COc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1)N[C@H]1CCOC1=O
InChIInChI=1S/C21H18FNO5/c22-16-3-1-2-14(12-16)4-9-19(24)15-5-7-17(8-6-15)28-13-20(25)23-18-10-11-27-21(18)26/h1-9,12,18H,10-11,13H2,(H,23,25)/b9-4+/t18-/m0/s1
InChIKeyXRKGREQPXKXYQE-URPWPPKMSA-N
MW383.38 g/mol
LogP2.53
Rot. Bonds7

About 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide

2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide (PubChem CID 155533256) has the molecular formula C21H18FNO5 and a molecular weight of 383.38 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide
PubChem CID155533256
Molecular FormulaC21H18FNO5
Molecular Weight383.38 g/mol
Exact Mass383.12
IUPAC Name2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide
SMILESO=C(COc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1)N[C@H]1CCOC1=O
InChIInChI=1S/C21H18FNO5/c22-16-3-1-2-14(12-16)4-9-19(24)15-5-7-17(8-6-15)28-13-20(25)23-18-10-11-27-21(18)26/h1-9,12,18H,10-11,13H2,(H,23,25)/b9-4+/t18-/m0/s1
InChIKeyXRKGREQPXKXYQE-URPWPPKMSA-N
XLogP2.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetylphenoxy)-N-cycloheptylacetamide
CID 2125230
[2-(Cyclopentylamino)-2-oxoethyl] 4-butoxybenzoate
CID 2434464
2-(4-benzoylphenoxy)-N-(3-methylbutyl)acetamide
CID 2592770
Furan-2-carboxylic acid cyclohexylcarbamoyl-(2-fluoro-phenyl)-methyl ester
CID 3220312
Methyl 2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]propanoate
CID 4877144
Methyl 4-[2-(cycloheptylamino)-2-oxoethoxy]benzoate
CID 6459430
[1-(4-Methoxyphenyl)-1-oxopropan-2-yl] 2-(cyclohexanecarbonylamino)acetate
CID 16301994
4-heptoxy-N-[(3S)-2-oxooxolan-3-yl]benzamide
CID 25015212
Acetamide, 2-(4-benzoylphenoxy)-N-cyclohexyl-
CID 2592797
[2-Oxo-2-(3-phenylpropylamino)ethyl] 4-ethoxybenzoate
CID 2353649
[2-(4-Ethylphenyl)-2-oxoethyl] 2-[(2-phenoxyacetyl)amino]acetate
CID 2382784
[2-Oxo-2-(propan-2-ylamino)ethyl] 4-phenoxybenzoate
CID 2405992

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide?
The IUPAC name of 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide (CID 155533256) is 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide.
What is the SMILES notation for 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide?
The canonical SMILES for 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide is O=C(COc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1)N[C@H]1CCOC1=O.
What is the InChIKey of 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide?
The InChIKey is XRKGREQPXKXYQE-URPWPPKMSA-N. The full InChI is InChI=1S/C21H18FNO5/c22-16-3-1-2-14(12-16)4-9-19(24)15-5-7-17(8-6-15)28-13-20(25)23-18-10-11-27-21(18)26/h1-9,12,18H,10-11,13H2,(H,23,25)/b9-4+/t18-/m0/s1.
What are the key properties of 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide?
2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide has a molecular weight of 383.38 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide is sourced from PubChem (CID 155533256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).