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

C34H34FN3O4 — CID 89123098

IUPAC(E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one
SMILESCc1cc(Oc2ccc(O)cn2)ccc1/C=C/C(=O)N1CCN(Cc2ccc(CCOc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C34H34FN3O4/c1-25-22-32(42-33-14-10-30(39)23-36-33)11-6-28(25)7-15-34(40)38-19-17-37(18-20-38)24-27-4-2-26(3-5-27)16-21-41-31-12-8-29(35)9-13-31/h2-15,22-23,39H,16-21,24H2,1H3/b15-7+
InChIKeyUUCXVSXOWWKFCJ-VIZOYTHASA-N
MW567.66 g/mol
LogP6.01
Rot. Bonds10

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

(E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one (PubChem CID 89123098) has the molecular formula C34H34FN3O4 and a molecular weight of 567.66 g/mol. Its IUPAC name is (E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one
PubChem CID89123098
Molecular FormulaC34H34FN3O4
Molecular Weight567.66 g/mol
Exact Mass567.25
IUPAC Name(E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one
SMILESCc1cc(Oc2ccc(O)cn2)ccc1/C=C/C(=O)N1CCN(Cc2ccc(CCOc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C34H34FN3O4/c1-25-22-32(42-33-14-10-30(39)23-36-33)11-6-28(25)7-15-34(40)38-19-17-37(18-20-38)24-27-4-2-26(3-5-27)16-21-41-31-12-8-29(35)9-13-31/h2-15,22-23,39H,16-21,24H2,1H3/b15-7+
InChIKeyUUCXVSXOWWKFCJ-VIZOYTHASA-N
XLogP6.01
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one (CID 89123098) is (E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]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-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one is Cc1cc(Oc2ccc(O)cn2)ccc1/C=C/C(=O)N1CCN(Cc2ccc(CCOc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of (E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one?
The InChIKey is UUCXVSXOWWKFCJ-VIZOYTHASA-N. The full InChI is InChI=1S/C34H34FN3O4/c1-25-22-32(42-33-14-10-30(39)23-36-33)11-6-28(25)7-15-34(40)38-19-17-37(18-20-38)24-27-4-2-26(3-5-27)16-21-41-31-12-8-29(35)9-13-31/h2-15,22-23,39H,16-21,24H2,1H3/b15-7+.
What are the key properties of (E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one?
(E)-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one has a molecular weight of 567.66 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 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-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 89123098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).