(E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[3-methyl-4-[(E)-3-(4-methylphenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

C45H46FN3O4 — CID 53361130

IUPAC(E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[3-methyl-4-[(E)-3-(4-methylphenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(OC/C=C/c2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccc(F)cc6)cn5)c(C)c4)CC3)cc2C)cc1
InChIInChI=1S/C45H46FN3O4/c1-32-7-16-41(17-8-32)51-25-5-6-39-13-9-38(26-33(39)2)30-48-21-23-49(24-22-48)44(50)20-12-37-27-34(3)45(35(4)28-37)53-43-19-18-42(29-47-43)52-31-36-10-14-40(46)15-11-36/h5-20,26-29H,21-25,30-31H2,1-4H3/b6-5+,20-12+
InChIKeyFSORTHPMBADJEZ-YYRVAAGNSA-N
MW711.88 g/mol
LogP9.28
Rot. Bonds13

About (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[3-methyl-4-[(E)-3-(4-methylphenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[3-methyl-4-[(E)-3-(4-methylphenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 53361130) has the molecular formula C45H46FN3O4 and a molecular weight of 711.88 g/mol. Its IUPAC name is (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[3-methyl-4-[(E)-3-(4-methylphenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[3-methyl-4-[(E)-3-(4-methylphenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID53361130
Molecular FormulaC45H46FN3O4
Molecular Weight711.88 g/mol
Exact Mass711.35
IUPAC Name(E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[3-methyl-4-[(E)-3-(4-methylphenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(OC/C=C/c2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccc(F)cc6)cn5)c(C)c4)CC3)cc2C)cc1
InChIInChI=1S/C45H46FN3O4/c1-32-7-16-41(17-8-32)51-25-5-6-39-13-9-38(26-33(39)2)30-48-21-23-49(24-22-48)44(50)20-12-37-27-34(3)45(35(4)28-37)53-43-19-18-42(29-47-43)52-31-36-10-14-40(46)15-11-36/h5-20,26-29H,21-25,30-31H2,1-4H3/b6-5+,20-12+
InChIKeyFSORTHPMBADJEZ-YYRVAAGNSA-N
XLogP9.28
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.88
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[3-methyl-4-[(E)-3-(4-methylphenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[3-methyl-4-[(E)-3-(4-methylphenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[3-methyl-4-[(E)-3-(4-methylphenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 53361130) is (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[3-methyl-4-[(E)-3-(4-methylphenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[3-methyl-4-[(E)-3-(4-methylphenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[3-methyl-4-[(E)-3-(4-methylphenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(OC/C=C/c2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccc(F)cc6)cn5)c(C)c4)CC3)cc2C)cc1.
What is the InChIKey of (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[3-methyl-4-[(E)-3-(4-methylphenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is FSORTHPMBADJEZ-YYRVAAGNSA-N. The full InChI is InChI=1S/C45H46FN3O4/c1-32-7-16-41(17-8-32)51-25-5-6-39-13-9-38(26-33(39)2)30-48-21-23-49(24-22-48)44(50)20-12-37-27-34(3)45(35(4)28-37)53-43-19-18-42(29-47-43)52-31-36-10-14-40(46)15-11-36/h5-20,26-29H,21-25,30-31H2,1-4H3/b6-5+,20-12+.
What are the key properties of (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[3-methyl-4-[(E)-3-(4-methylphenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[3-methyl-4-[(E)-3-(4-methylphenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 711.88 g/mol, XLogP of 9.28, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[3-methyl-4-[(E)-3-(4-methylphenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 53361130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).