(E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide

C15H17ClFNO3 — CID 107301757

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide
SMILESCC1OCCC1(O)CNC(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C15H17ClFNO3/c1-10-15(20,7-8-21-10)9-18-14(19)6-5-11-12(16)3-2-4-13(11)17/h2-6,10,20H,7-9H2,1H3,(H,18,19)/b6-5+
InChIKeyWASIIGGLRHEBPD-AATRIKPKSA-N
MW313.76 g/mol
LogP2.15
Rot. Bonds4

About (E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide (PubChem CID 107301757) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide
PubChem CID107301757
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide
SMILESCC1OCCC1(O)CNC(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C15H17ClFNO3/c1-10-15(20,7-8-21-10)9-18-14(19)6-5-11-12(16)3-2-4-13(11)17/h2-6,10,20H,7-9H2,1H3,(H,18,19)/b6-5+
InChIKeyWASIIGGLRHEBPD-AATRIKPKSA-N
XLogP2.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide
CID 107301687
(E)-3-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide
CID 106101730
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761
3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide
CID 76945871
(E)-3-(2-chloro-6-fluorophenyl)-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 83059477
3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023614
(E)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418406
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103825021
(E)-3-(2-chloro-6-fluorophenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919047
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 6166283
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129
3-(2-chloro-6-fluorophenyl)-N-cyclopropylprop-2-enamide
CID 3685780

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide (CID 107301757) is (E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide is CC1OCCC1(O)CNC(=O)/C=C/c1c(F)cccc1Cl.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide?
The InChIKey is WASIIGGLRHEBPD-AATRIKPKSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-10-15(20,7-8-21-10)9-18-14(19)6-5-11-12(16)3-2-4-13(11)17/h2-6,10,20H,7-9H2,1H3,(H,18,19)/b6-5+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide has a molecular weight of 313.76 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 107301757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).