(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one

C24H29FN2O3 — CID 26590610

IUPAC(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(c3ccccc3F)CC2)ccc1OCC(C)C
InChIInChI=1S/C24H29FN2O3/c1-18(2)17-30-22-10-8-19(16-23(22)29-3)9-11-24(28)27-14-12-26(13-15-27)21-7-5-4-6-20(21)25/h4-11,16,18H,12-15,17H2,1-3H3/b11-9+
InChIKeySQDXBNMRDLZLQS-PKNBQFBNSA-N
MW412.51 g/mol
LogP4.23
Rot. Bonds7

About (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one

(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one (PubChem CID 26590610) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one
PubChem CID26590610
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(c3ccccc3F)CC2)ccc1OCC(C)C
InChIInChI=1S/C24H29FN2O3/c1-18(2)17-30-22-10-8-19(16-23(22)29-3)9-11-24(28)27-14-12-26(13-15-27)21-7-5-4-6-20(21)25/h4-11,16,18H,12-15,17H2,1-3H3/b11-9+
InChIKeySQDXBNMRDLZLQS-PKNBQFBNSA-N
XLogP4.23
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.23
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

(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9152183
(E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 71747694
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 8713173
4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid
CID 175170702
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
2-[4-[(E)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 18276523
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-N-[(2-fluorophenyl)methyl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-methylprop-2-enamide
CID 9372821
(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 94760081
3-(3-fluoro-4-methoxyphenyl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 91942078
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-(4-quinoxalin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 108763986

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one (CID 26590610) is (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(c3ccccc3F)CC2)ccc1OCC(C)C.
What is the InChIKey of (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one?
The InChIKey is SQDXBNMRDLZLQS-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-18(2)17-30-22-10-8-19(16-23(22)29-3)9-11-24(28)27-14-12-26(13-15-27)21-7-5-4-6-20(21)25/h4-11,16,18H,12-15,17H2,1-3H3/b11-9+.
What are the key properties of (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one?
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one has a molecular weight of 412.51 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 26590610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).