3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

C41H40Cl2FN3O5 — CID 77267571

IUPAC3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
SMILESCOc1cccc(OCCc2ccc(CN3CCN(C(=O)C=Cc4ccc(Oc5ccc(OCc6ccc(F)cc6)cn5)c(Cl)c4)CC3)cc2)c1.Cl
InChIInChI=1S/C41H39ClFN3O5.ClH/c1-48-35-3-2-4-36(26-35)49-24-19-30-5-7-32(8-6-30)28-45-20-22-46(23-21-45)41(47)18-12-31-11-16-39(38(42)25-31)51-40-17-15-37(27-44-40)50-29-33-9-13-34(43)14-10-33;/h2-18,25-27H,19-24,28-29H2,1H3;1H
InChIKeyPTRLZUUZVHLXOV-UHFFFAOYSA-N
MW744.69 g/mol
LogP8.65
Rot. Bonds14

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

3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 77267571) has the molecular formula C41H40Cl2FN3O5 and a molecular weight of 744.69 g/mol. Its IUPAC name is 3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
PubChem CID77267571
Molecular FormulaC41H40Cl2FN3O5
Molecular Weight744.69 g/mol
Exact Mass743.23
IUPAC Name3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
SMILESCOc1cccc(OCCc2ccc(CN3CCN(C(=O)C=Cc4ccc(Oc5ccc(OCc6ccc(F)cc6)cn5)c(Cl)c4)CC3)cc2)c1.Cl
InChIInChI=1S/C41H39ClFN3O5.ClH/c1-48-35-3-2-4-36(26-35)49-24-19-30-5-7-32(8-6-30)28-45-20-22-46(23-21-45)41(47)18-12-31-11-16-39(38(42)25-31)51-40-17-15-37(27-44-40)50-29-33-9-13-34(43)14-10-33;/h2-18,25-27H,19-24,28-29H2,1H3;1H
InChIKeyPTRLZUUZVHLXOV-UHFFFAOYSA-N
XLogP8.65
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.69
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The IUPAC name of 3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 77267571) is 3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The canonical SMILES for 3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is COc1cccc(OCCc2ccc(CN3CCN(C(=O)C=Cc4ccc(Oc5ccc(OCc6ccc(F)cc6)cn5)c(Cl)c4)CC3)cc2)c1.Cl.
What is the InChIKey of 3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The InChIKey is PTRLZUUZVHLXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClFN3O5.ClH/c1-48-35-3-2-4-36(26-35)49-24-19-30-5-7-32(8-6-30)28-45-20-22-46(23-21-45)41(47)18-12-31-11-16-39(38(42)25-31)51-40-17-15-37(27-44-40)50-29-33-9-13-34(43)14-10-33;/h2-18,25-27H,19-24,28-29H2,1H3;1H.
What are the key properties of 3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 744.69 g/mol, XLogP of 8.65, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 77267571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).