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

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

3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 173484082) has the molecular formula C41H40Cl2FN3O4 and a molecular weight of 728.69 g/mol. Its IUPAC name is 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name	3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
PubChem CID	173484082
Molecular Formula	C41H40Cl2FN3O4
Molecular Weight	728.69 g/mol
Exact Mass	727.24
IUPAC Name	3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
SMILES	Cc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)ccc1Oc1ccc(OCc2ccccc2Cl)cn1.Cl
InChI	InChI=1S/C41H39ClFN3O4.ClH/c1-30-26-32(10-17-39(30)50-40-18-16-37(27-44-40)49-29-34-4-2-3-5-38(34)42)11-19-41(47)46-23-21-45(22-24-46)28-33-8-6-31(7-9-33)20-25-48-36-14-12-35(43)13-15-36;/h2-19,26-27H,20-25,28-29H2,1H3;1H
InChIKey	AGKAOGOODYEUQL-UHFFFAOYSA-N
XLogP	8.95
TPSA	64.13 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.69
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The IUPAC name of 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 173484082) is 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

What is the SMILES notation for 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The canonical SMILES for 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)ccc1Oc1ccc(OCc2ccccc2Cl)cn1.Cl.

What is the InChIKey of 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The InChIKey is AGKAOGOODYEUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClFN3O4.ClH/c1-30-26-32(10-17-39(30)50-40-18-16-37(27-44-40)49-29-34-4-2-3-5-38(34)42)11-19-41(47)46-23-21-45(22-24-46)28-33-8-6-31(7-9-33)20-25-48-36-14-12-35(43)13-15-36;/h2-19,26-27H,20-25,28-29H2,1H3;1H.

What are the key properties of 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 728.69 g/mol, XLogP of 8.95, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 173484082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).