(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

C14H16ClNO2 — CID 825443

IUPAC(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C14H16ClNO2/c15-12-6-3-11(4-7-12)5-8-14(17)16-10-13-2-1-9-18-13/h3-8,13H,1-2,9-10H2,(H,16,17)/b8-5+/t13-/m0/s1
InChIKeyTXVHMNXBEODIHJ-LJLILKBBSA-N
MW265.74 g/mol
LogP2.65
Rot. Bonds4

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

(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 825443) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID825443
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C14H16ClNO2/c15-12-6-3-11(4-7-12)5-8-14(17)16-10-13-2-1-9-18-13/h3-8,13H,1-2,9-10H2,(H,16,17)/b8-5+/t13-/m0/s1
InChIKeyTXVHMNXBEODIHJ-LJLILKBBSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide with MolForge

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Related Compounds

2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26254393
3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 2792148
(E)-3-[4-(methoxymethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 110497183
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 725844
(E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7964689
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 2336227
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 43064010
(E)-3-(4-chlorophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 17195491
N'-[(Z)-(4-chlorophenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8896296
3-(4-chlorophenyl)-N-(pyrrolidin-2-ylmethyl)prop-2-enamide
CID 76946339
(E)-N-[[(2S)-oxolan-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 896790
(E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 51148126

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (CID 825443) is (E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCCO1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is TXVHMNXBEODIHJ-LJLILKBBSA-N. The full InChI is InChI=1S/C14H16ClNO2/c15-12-6-3-11(4-7-12)5-8-14(17)16-10-13-2-1-9-18-13/h3-8,13H,1-2,9-10H2,(H,16,17)/b8-5+/t13-/m0/s1.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 265.74 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 825443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).