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

C42H41ClFN3O4 — CID 53361266

IUPAC(E)-3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccccc1COc1ccc(Oc2c(C)cc(/C=C/C(=O)N3CCN(Cc4ccc(CCOc5ccc(F)cc5)cc4)CC3)cc2Cl)nc1
InChIInChI=1S/C42H41ClFN3O4/c1-30-5-3-4-6-35(30)29-50-38-16-17-40(45-27-38)51-42-31(2)25-34(26-39(42)43)11-18-41(48)47-22-20-46(21-23-47)28-33-9-7-32(8-10-33)19-24-49-37-14-12-36(44)13-15-37/h3-18,25-27H,19-24,28-29H2,1-2H3/b18-11+
InChIKeySGEFUPZOJPOCLQ-WOJGMQOQSA-N
MW706.26 g/mol
LogP8.84
Rot. Bonds13

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

(E)-3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 53361266) has the molecular formula C42H41ClFN3O4 and a molecular weight of 706.26 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID53361266
Molecular FormulaC42H41ClFN3O4
Molecular Weight706.26 g/mol
Exact Mass705.28
IUPAC Name(E)-3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccccc1COc1ccc(Oc2c(C)cc(/C=C/C(=O)N3CCN(Cc4ccc(CCOc5ccc(F)cc5)cc4)CC3)cc2Cl)nc1
InChIInChI=1S/C42H41ClFN3O4/c1-30-5-3-4-6-35(30)29-50-38-16-17-40(45-27-38)51-42-31(2)25-34(26-39(42)43)11-18-41(48)47-22-20-46(21-23-47)28-33-9-7-32(8-10-33)19-24-49-37-14-12-36(44)13-15-37/h3-18,25-27H,19-24,28-29H2,1-2H3/b18-11+
InChIKeySGEFUPZOJPOCLQ-WOJGMQOQSA-N
XLogP8.84
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.26
LogP ≤ 58.84
H-Bond Donors ≤ 50
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)-3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 53361266) is (E)-3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccccc1COc1ccc(Oc2c(C)cc(/C=C/C(=O)N3CCN(Cc4ccc(CCOc5ccc(F)cc5)cc4)CC3)cc2Cl)nc1.
What is the InChIKey of (E)-3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SGEFUPZOJPOCLQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C42H41ClFN3O4/c1-30-5-3-4-6-35(30)29-50-38-16-17-40(45-27-38)51-42-31(2)25-34(26-39(42)43)11-18-41(48)47-22-20-46(21-23-47)28-33-9-7-32(8-10-33)19-24-49-37-14-12-36(44)13-15-37/h3-18,25-27H,19-24,28-29H2,1-2H3/b18-11+.
What are the key properties of (E)-3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 706.26 g/mol, XLogP of 8.84, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 53361266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).