(E)-3-(4-chloro-2-fluorophenyl)-1-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]prop-2-en-1-one

C19H25ClFNO2 — CID 166494667

IUPAC(E)-3-(4-chloro-2-fluorophenyl)-1-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESCC(C)(C)OC1CN(C(=O)/C=C/c2ccc(Cl)cc2F)C(C)(C)C1
InChIInChI=1S/C19H25ClFNO2/c1-18(2,3)24-15-11-19(4,5)22(12-15)17(23)9-7-13-6-8-14(20)10-16(13)21/h6-10,15H,11-12H2,1-5H3/b9-7+
InChIKeyWWZLYCKRZDIUCN-VQHVLOKHSA-N
MW353.87 g/mol
LogP4.69
Rot. Bonds3

About (E)-3-(4-chloro-2-fluorophenyl)-1-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(4-chloro-2-fluorophenyl)-1-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166494667) has the molecular formula C19H25ClFNO2 and a molecular weight of 353.87 g/mol. Its IUPAC name is (E)-3-(4-chloro-2-fluorophenyl)-1-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chloro-2-fluorophenyl)-1-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166494667
Molecular FormulaC19H25ClFNO2
Molecular Weight353.87 g/mol
Exact Mass353.16
IUPAC Name(E)-3-(4-chloro-2-fluorophenyl)-1-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESCC(C)(C)OC1CN(C(=O)/C=C/c2ccc(Cl)cc2F)C(C)(C)C1
InChIInChI=1S/C19H25ClFNO2/c1-18(2,3)24-15-11-19(4,5)22(12-15)17(23)9-7-13-6-8-14(20)10-16(13)21/h6-10,15H,11-12H2,1-5H3/b9-7+
InChIKeyWWZLYCKRZDIUCN-VQHVLOKHSA-N
XLogP4.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chloro-2-fluorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]-2,2-di(propan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 158732513
(E)-3-(4-chloro-2-fluorophenyl)-N-ethyl-N-[2-[(2-methylpropan-2-yl)oxy]pentyl]prop-2-enamide
CID 166893214
(E)-3-(4-chloro-2-fluorophenyl)-1-[2-ethyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidin-1-yl]prop-2-en-1-one
CID 169972035
(2E)-N-(4-chlorobenzyl)-3-(4-fluorophenyl)-N-(tetrahydrofuran-2-ylmethyl)prop-2-enamide
CID 16445090
(E)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 19119945
(E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 19120021
(E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 40851048
(E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40851049
N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 72186196
3-(4-Chloro-3-fluorophenyl)-1-(3-(cyclopropylmethoxy)pyrrolidin-1-yl)propan-1-one
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(E)-3-(4-chlorophenyl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 5737759
(E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-1,3-oxazolidin-3-yl)prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-2-fluorophenyl)-1-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chloro-2-fluorophenyl)-1-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 166494667) is (E)-3-(4-chloro-2-fluorophenyl)-1-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chloro-2-fluorophenyl)-1-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chloro-2-fluorophenyl)-1-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]prop-2-en-1-one is CC(C)(C)OC1CN(C(=O)/C=C/c2ccc(Cl)cc2F)C(C)(C)C1.
What is the InChIKey of (E)-3-(4-chloro-2-fluorophenyl)-1-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WWZLYCKRZDIUCN-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H25ClFNO2/c1-18(2,3)24-15-11-19(4,5)22(12-15)17(23)9-7-13-6-8-14(20)10-16(13)21/h6-10,15H,11-12H2,1-5H3/b9-7+.
What are the key properties of (E)-3-(4-chloro-2-fluorophenyl)-1-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(4-chloro-2-fluorophenyl)-1-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 353.87 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-2-fluorophenyl)-1-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166494667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).