(E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[2-methyl-4-[[5-[(3-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-en-1-one

C42H42FN3O4 — CID 67326874

IUPAC(E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[2-methyl-4-[[5-[(3-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-en-1-one
SMILESCc1cccc(COc2ccc(Oc3ccc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(F)cc6)cc5)CC4)c(C)c3)nc2)c1
InChIInChI=1S/C42H42FN3O4/c1-31-4-3-5-35(26-31)30-49-40-17-18-41(44-28-40)50-39-14-10-36(32(2)27-39)11-19-42(47)46-23-21-45(22-24-46)29-34-8-6-33(7-9-34)20-25-48-38-15-12-37(43)13-16-38/h3-19,26-28H,20-25,29-30H2,1-2H3/b19-11+
InChIKeyCMILTYWQNGEHQD-YBFXNURJSA-N
MW671.81 g/mol
LogP8.19
Rot. Bonds13

About (E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[2-methyl-4-[[5-[(3-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-en-1-one

(E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[2-methyl-4-[[5-[(3-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-en-1-one (PubChem CID 67326874) has the molecular formula C42H42FN3O4 and a molecular weight of 671.81 g/mol. Its IUPAC name is (E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[2-methyl-4-[[5-[(3-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[2-methyl-4-[[5-[(3-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-en-1-one
PubChem CID67326874
Molecular FormulaC42H42FN3O4
Molecular Weight671.81 g/mol
Exact Mass671.32
IUPAC Name(E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[2-methyl-4-[[5-[(3-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-en-1-one
SMILESCc1cccc(COc2ccc(Oc3ccc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(F)cc6)cc5)CC4)c(C)c3)nc2)c1
InChIInChI=1S/C42H42FN3O4/c1-31-4-3-5-35(26-31)30-49-40-17-18-41(44-28-40)50-39-14-10-36(32(2)27-39)11-19-42(47)46-23-21-45(22-24-46)29-34-8-6-33(7-9-34)20-25-48-38-15-12-37(43)13-16-38/h3-19,26-28H,20-25,29-30H2,1-2H3/b19-11+
InChIKeyCMILTYWQNGEHQD-YBFXNURJSA-N
XLogP8.19
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.81
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[2-methyl-4-[[5-[(3-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[2-methyl-4-[[5-[(3-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[2-methyl-4-[[5-[(3-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-en-1-one (CID 67326874) is (E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[2-methyl-4-[[5-[(3-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[2-methyl-4-[[5-[(3-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[2-methyl-4-[[5-[(3-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-en-1-one is Cc1cccc(COc2ccc(Oc3ccc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(F)cc6)cc5)CC4)c(C)c3)nc2)c1.
What is the InChIKey of (E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[2-methyl-4-[[5-[(3-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-en-1-one?
The InChIKey is CMILTYWQNGEHQD-YBFXNURJSA-N. The full InChI is InChI=1S/C42H42FN3O4/c1-31-4-3-5-35(26-31)30-49-40-17-18-41(44-28-40)50-39-14-10-36(32(2)27-39)11-19-42(47)46-23-21-45(22-24-46)29-34-8-6-33(7-9-34)20-25-48-38-15-12-37(43)13-16-38/h3-19,26-28H,20-25,29-30H2,1-2H3/b19-11+.
What are the key properties of (E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[2-methyl-4-[[5-[(3-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-en-1-one?
(E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[2-methyl-4-[[5-[(3-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-en-1-one has a molecular weight of 671.81 g/mol, XLogP of 8.19, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[2-methyl-4-[[5-[(3-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 67326874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).