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

C22H21NO6 — CID 155554622

IUPAC2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide
SMILESCOc1ccccc1/C=C/C(=O)c1ccc(OCC(=O)N[C@H]2CCOC2=O)cc1
InChIInChI=1S/C22H21NO6/c1-27-20-5-3-2-4-16(20)8-11-19(24)15-6-9-17(10-7-15)29-14-21(25)23-18-12-13-28-22(18)26/h2-11,18H,12-14H2,1H3,(H,23,25)/b11-8+/t18-/m0/s1
InChIKeySKBZWSCGKALHGD-MZEUMTGBSA-N
MW395.41 g/mol
LogP2.40
Rot. Bonds8

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

2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide (PubChem CID 155554622) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide
PubChem CID155554622
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide
SMILESCOc1ccccc1/C=C/C(=O)c1ccc(OCC(=O)N[C@H]2CCOC2=O)cc1
InChIInChI=1S/C22H21NO6/c1-27-20-5-3-2-4-16(20)8-11-19(24)15-6-9-17(10-7-15)29-14-21(25)23-18-12-13-28-22(18)26/h2-11,18H,12-14H2,1H3,(H,23,25)/b11-8+/t18-/m0/s1
InChIKeySKBZWSCGKALHGD-MZEUMTGBSA-N
XLogP2.40
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 155519076
N-(2-oxooxolan-3-yl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 2998651
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]phenoxy]-N-methylacetamide
CID 8830404
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenyl] prop-2-enoate
CID 102475466
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one
CID 176732211
4-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 45397810
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one
CID 8814776
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541665
N-[4-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 4143798

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide?
The IUPAC name of 2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide (CID 155554622) is 2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide.
What is the SMILES notation for 2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide?
The canonical SMILES for 2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide is COc1ccccc1/C=C/C(=O)c1ccc(OCC(=O)N[C@H]2CCOC2=O)cc1.
What is the InChIKey of 2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide?
The InChIKey is SKBZWSCGKALHGD-MZEUMTGBSA-N. The full InChI is InChI=1S/C22H21NO6/c1-27-20-5-3-2-4-16(20)8-11-19(24)15-6-9-17(10-7-15)29-14-21(25)23-18-12-13-28-22(18)26/h2-11,18H,12-14H2,1H3,(H,23,25)/b11-8+/t18-/m0/s1.
What are the key properties of 2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide?
2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide has a molecular weight of 395.41 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide is sourced from PubChem (CID 155554622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).