[4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate

C29H30F2N2O3 — CID 74228003

IUPAC[4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C\CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1OC(C)=O
InChIInChI=1S/C29H30F2N2O3/c1-21(34)36-27-14-5-22(20-28(27)35-2)4-3-15-32-16-18-33(19-17-32)29(23-6-10-25(30)11-7-23)24-8-12-26(31)13-9-24/h3-14,20,29H,15-19H2,1-2H3/b4-3-
InChIKeyNWYFGDVZZGNFPS-ARJAWSKDSA-N
MW492.57 g/mol
LogP5.32
Rot. Bonds8

About [4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate

[4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 74228003) has the molecular formula C29H30F2N2O3 and a molecular weight of 492.57 g/mol. Its IUPAC name is [4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate
PubChem CID74228003
Molecular FormulaC29H30F2N2O3
Molecular Weight492.57 g/mol
Exact Mass492.22
IUPAC Name[4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C\CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1OC(C)=O
InChIInChI=1S/C29H30F2N2O3/c1-21(34)36-27-14-5-22(20-28(27)35-2)4-3-15-32-16-18-33(19-17-32)29(23-6-10-25(30)11-7-23)24-8-12-26(31)13-9-24/h3-14,20,29H,15-19H2,1-2H3/b4-3-
InChIKeyNWYFGDVZZGNFPS-ARJAWSKDSA-N
XLogP5.32
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]piperazine
CID 6438850
[4-[3-(4-cyclohexylpiperazin-1-yl)prop-1-enyl]-2-methoxyphenyl] acetate
CID 4665142
1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 3025637
[4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate
CID 74224118
[2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate
CID 3773528
[4-[3-(4-benzylpiperidin-1-yl)prop-1-enyl]-2-methoxyphenyl] acetate
CID 3462379
1-[(4-fluorophenyl)-(4-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 59781381
(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-en-1-ol
CID 66917960
methyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride
CID 66917950
3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644
1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;but-2-enedioic acid
CID 70055349
4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol
CID 21280912

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate (CID 74228003) is [4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate is COc1cc(/C=C\CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1OC(C)=O.
What is the InChIKey of [4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is NWYFGDVZZGNFPS-ARJAWSKDSA-N. The full InChI is InChI=1S/C29H30F2N2O3/c1-21(34)36-27-14-5-22(20-28(27)35-2)4-3-15-32-16-18-33(19-17-32)29(23-6-10-25(30)11-7-23)24-8-12-26(31)13-9-24/h3-14,20,29H,15-19H2,1-2H3/b4-3-.
What are the key properties of [4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate?
[4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 492.57 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 74228003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).