(E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide

C21H23NO3 — CID 1121502

IUPAC(E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide
SMILESCOc1ccc(/C=C(/C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1
InChIInChI=1S/C21H23NO3/c1-24-18-11-9-16(10-12-18)14-20(17-6-3-2-4-7-17)21(23)22-15-19-8-5-13-25-19/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3,(H,22,23)/b20-14+/t19-/m0/s1
InChIKeySWUHAJHAXLJFDF-XPFMCRKWSA-N
MW337.42 g/mol
LogP3.53
Rot. Bonds6

About (E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide (PubChem CID 1121502) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide
PubChem CID1121502
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide
SMILESCOc1ccc(/C=C(/C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1
InChIInChI=1S/C21H23NO3/c1-24-18-11-9-16(10-12-18)14-20(17-6-3-2-4-7-17)21(23)22-15-19-8-5-13-25-19/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3,(H,22,23)/b20-14+/t19-/m0/s1
InChIKeySWUHAJHAXLJFDF-XPFMCRKWSA-N
XLogP3.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide
CID 3118593
N'-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 2037808
N'-[(Z)-(4-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7031868
4-methoxy-N-[(E)-1-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 5349611
(E)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-3-thiophen-2-ylprop-2-enamide
CID 6346464
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 7860674
N-cycloheptyl-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 2930228
(Z)-3-(4-methoxyphenyl)-2-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 2290505
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 6248371
N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide
CID 41042761
4-methoxy-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 806255
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide (CID 1121502) is (E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide is COc1ccc(/C=C(/C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide?
The InChIKey is SWUHAJHAXLJFDF-XPFMCRKWSA-N. The full InChI is InChI=1S/C21H23NO3/c1-24-18-11-9-16(10-12-18)14-20(17-6-3-2-4-7-17)21(23)22-15-19-8-5-13-25-19/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3,(H,22,23)/b20-14+/t19-/m0/s1.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide has a molecular weight of 337.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide is sourced from PubChem (CID 1121502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).