methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate

C23H24ClFN2O3 — CID 10410466

IUPACmethyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C23H24ClFN2O3/c1-16-14-26(15-17-3-8-20(25)9-4-17)11-12-27(16)22(28)10-6-18-5-7-19(24)13-21(18)23(29)30-2/h3-10,13,16H,11-12,14-15H2,1-2H3/b10-6+
InChIKeyQTNLSMSKXZFKML-UXBLZVDNSA-N
MW430.91 g/mol
LogP4.01
Rot. Bonds5

About methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate

methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate (PubChem CID 10410466) has the molecular formula C23H24ClFN2O3 and a molecular weight of 430.91 g/mol. Its IUPAC name is methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate
PubChem CID10410466
Molecular FormulaC23H24ClFN2O3
Molecular Weight430.91 g/mol
Exact Mass430.15
IUPAC Namemethyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C23H24ClFN2O3/c1-16-14-26(15-17-3-8-20(25)9-4-17)11-12-27(16)22(28)10-6-18-5-7-19(24)13-21(18)23(29)30-2/h3-10,13,16H,11-12,14-15H2,1-2H3/b10-6+
InChIKeyQTNLSMSKXZFKML-UXBLZVDNSA-N
XLogP4.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate
CID 10456154
3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 90847097
methyl (2S,4R)-1-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 10325095
N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide;hydrochloride
CID 91826455
[5-chloro-2-[3-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
CID 68535205
N-(1-benzylpiperidin-4-yl)-5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 10326055
5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-N-piperidin-4-ylbenzamide;ethyl formate
CID 174484321
(E)-3-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 10389231
3-[4-chloro-2-[(2-methyltetrazol-5-yl)methyl]phenyl]-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 154065464
N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 68535488
N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 58683718
tert-butyl 4-[2-[5-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]ethynyl]-4-hydroxypiperidine-1-carboxylate
CID 90813457

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate (CID 10410466) is methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate is COC(=O)c1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)CC1C.
What is the InChIKey of methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate?
The InChIKey is QTNLSMSKXZFKML-UXBLZVDNSA-N. The full InChI is InChI=1S/C23H24ClFN2O3/c1-16-14-26(15-17-3-8-20(25)9-4-17)11-12-27(16)22(28)10-6-18-5-7-19(24)13-21(18)23(29)30-2/h3-10,13,16H,11-12,14-15H2,1-2H3/b10-6+.
What are the key properties of methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate?
methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate has a molecular weight of 430.91 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 10410466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).