(E)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-phenylpyrrolidin-1-yl)prop-2-en-1-one

C20H19ClFNO — CID 166749440

IUPAC(E)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-phenylpyrrolidin-1-yl)prop-2-en-1-one
SMILESCC1CC(c2ccccc2)CN1C(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C20H19ClFNO/c1-14-11-17(15-5-3-2-4-6-15)13-23(14)20(24)10-8-16-7-9-18(21)12-19(16)22/h2-10,12,14,17H,11,13H2,1H3/b10-8+
InChIKeyUNZDVIHIDTXJSH-CSKARUKUSA-N
MW343.83 g/mol
LogP4.90
Rot. Bonds3

About (E)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-phenylpyrrolidin-1-yl)prop-2-en-1-one

(E)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-phenylpyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 166749440) has the molecular formula C20H19ClFNO and a molecular weight of 343.83 g/mol. Its IUPAC name is (E)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-phenylpyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-phenylpyrrolidin-1-yl)prop-2-en-1-one
PubChem CID166749440
Molecular FormulaC20H19ClFNO
Molecular Weight343.83 g/mol
Exact Mass343.11
IUPAC Name(E)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-phenylpyrrolidin-1-yl)prop-2-en-1-one
SMILESCC1CC(c2ccccc2)CN1C(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C20H19ClFNO/c1-14-11-17(15-5-3-2-4-6-15)13-23(14)20(24)10-8-16-7-9-18(21)12-19(16)22/h2-10,12,14,17H,11,13H2,1H3/b10-8+
InChIKeyUNZDVIHIDTXJSH-CSKARUKUSA-N
XLogP4.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-phenylpyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-phenylpyrrolidin-1-yl)prop-2-en-1-one (CID 166749440) is (E)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-phenylpyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-phenylpyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-phenylpyrrolidin-1-yl)prop-2-en-1-one is CC1CC(c2ccccc2)CN1C(=O)/C=C/c1ccc(Cl)cc1F.
What is the InChIKey of (E)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-phenylpyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is UNZDVIHIDTXJSH-CSKARUKUSA-N. The full InChI is InChI=1S/C20H19ClFNO/c1-14-11-17(15-5-3-2-4-6-15)13-23(14)20(24)10-8-16-7-9-18(21)12-19(16)22/h2-10,12,14,17H,11,13H2,1H3/b10-8+.
What are the key properties of (E)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-phenylpyrrolidin-1-yl)prop-2-en-1-one?
(E)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-phenylpyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 343.83 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-phenylpyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 166749440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).