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

C41H38ClF2N3O4 — CID 53361138

IUPAC(E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccccc2F)cn1
InChIInChI=1S/C41H38ClF2N3O4/c1-29-24-32(25-37(42)41(29)51-39-16-15-36(26-45-39)50-28-33-4-2-3-5-38(33)44)10-17-40(48)47-21-19-46(20-22-47)27-31-8-6-30(7-9-31)18-23-49-35-13-11-34(43)12-14-35/h2-17,24-26H,18-23,27-28H2,1H3/b17-10+
InChIKeyWRXXVNLHSJSFFG-LICLKQGHSA-N
MW710.22 g/mol
LogP8.67
Rot. Bonds13

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

(E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 53361138) has the molecular formula C41H38ClF2N3O4 and a molecular weight of 710.22 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-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-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID53361138
Molecular FormulaC41H38ClF2N3O4
Molecular Weight710.22 g/mol
Exact Mass709.25
IUPAC Name(E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccccc2F)cn1
InChIInChI=1S/C41H38ClF2N3O4/c1-29-24-32(25-37(42)41(29)51-39-16-15-36(26-45-39)50-28-33-4-2-3-5-38(33)44)10-17-40(48)47-21-19-46(20-22-47)27-31-8-6-30(7-9-31)18-23-49-35-13-11-34(43)12-14-35/h2-17,24-26H,18-23,27-28H2,1H3/b17-10+
InChIKeyWRXXVNLHSJSFFG-LICLKQGHSA-N
XLogP8.67
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.22
LogP ≤ 58.67
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-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-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-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 53361138) is (E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-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-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-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-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccccc2F)cn1.
What is the InChIKey of (E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WRXXVNLHSJSFFG-LICLKQGHSA-N. The full InChI is InChI=1S/C41H38ClF2N3O4/c1-29-24-32(25-37(42)41(29)51-39-16-15-36(26-45-39)50-28-33-4-2-3-5-38(33)44)10-17-40(48)47-21-19-46(20-22-47)27-31-8-6-30(7-9-31)18-23-49-35-13-11-34(43)12-14-35/h2-17,24-26H,18-23,27-28H2,1H3/b17-10+.
What are the key properties of (E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 710.22 g/mol, XLogP of 8.67, 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-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 53361138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).