3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

About 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 77267735) has the molecular formula C41H39ClFN3O4 and a molecular weight of 692.23 g/mol. Its IUPAC name is 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name	3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID	77267735
Molecular Formula	C41H39ClFN3O4
Molecular Weight	692.23 g/mol
Exact Mass	691.26
IUPAC Name	3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILES	Cc1ccc(OCCc2ccc(CN3CCN(C(=O)C=Cc4ccc(Oc5ccc(OCc6ccccc6Cl)cn5)c(F)c4)CC3)cc2)cc1
InChI	InChI=1S/C41H39ClFN3O4/c1-30-6-14-35(15-7-30)48-25-20-31-8-10-33(11-9-31)28-45-21-23-46(24-22-45)41(47)19-13-32-12-17-39(38(43)26-32)50-40-18-16-36(27-44-40)49-29-34-4-2-3-5-37(34)42/h2-19,26-27H,20-25,28-29H2,1H3
InChIKey	LBGRWAMGGIGNRT-UHFFFAOYSA-N
XLogP	8.53
TPSA	64.13 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.23
LogP ≤ 5	8.53
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-fluorophenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 77267735) is 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(OCCc2ccc(CN3CCN(C(=O)C=Cc4ccc(Oc5ccc(OCc6ccccc6Cl)cn5)c(F)c4)CC3)cc2)cc1.

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

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

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

3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 692.23 g/mol, XLogP of 8.53, 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-fluorophenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 77267735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).