(E)-1-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C26H31ClFN3O2 — CID 68535151

IUPAC(E)-1-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESCC1CN(Cc2ccc(F)cc2)CCN1/C=C/C(=O)c1ccc(Cl)cc1CN1CCOCC1
InChIInChI=1S/C26H31ClFN3O2/c1-20-17-30(18-21-2-5-24(28)6-3-21)10-11-31(20)9-8-26(32)25-7-4-23(27)16-22(25)19-29-12-14-33-15-13-29/h2-9,16,20H,10-15,17-19H2,1H3/b9-8+
InChIKeyFPXOFVMTOIZBEO-CMDGGOBGSA-N
MW472.00 g/mol
LogP4.21
Rot. Bonds7

About (E)-1-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

(E)-1-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 68535151) has the molecular formula C26H31ClFN3O2 and a molecular weight of 472.00 g/mol. Its IUPAC name is (E)-1-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID68535151
Molecular FormulaC26H31ClFN3O2
Molecular Weight472.00 g/mol
Exact Mass471.21
IUPAC Name(E)-1-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESCC1CN(Cc2ccc(F)cc2)CCN1/C=C/C(=O)c1ccc(Cl)cc1CN1CCOCC1
InChIInChI=1S/C26H31ClFN3O2/c1-20-17-30(18-21-2-5-24(28)6-3-21)10-11-31(20)9-8-26(32)25-7-4-23(27)16-22(25)19-29-12-14-33-15-13-29/h2-9,16,20H,10-15,17-19H2,1H3/b9-8+
InChIKeyFPXOFVMTOIZBEO-CMDGGOBGSA-N
XLogP4.21
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.00
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 68535151) is (E)-1-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is CC1CN(Cc2ccc(F)cc2)CCN1/C=C/C(=O)c1ccc(Cl)cc1CN1CCOCC1.
What is the InChIKey of (E)-1-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is FPXOFVMTOIZBEO-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H31ClFN3O2/c1-20-17-30(18-21-2-5-24(28)6-3-21)10-11-31(20)9-8-26(32)25-7-4-23(27)16-22(25)19-29-12-14-33-15-13-29/h2-9,16,20H,10-15,17-19H2,1H3/b9-8+.
What are the key properties of (E)-1-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
(E)-1-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 472.00 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 68535151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).