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

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

3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(3-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 77267646) has the molecular formula C42H42ClN3O4 and a molecular weight of 688.27 g/mol. Its IUPAC name is 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(3-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-methylphenyl]-1-[4-[[4-[2-(3-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID	77267646
Molecular Formula	C42H42ClN3O4
Molecular Weight	688.27 g/mol
Exact Mass	687.29
IUPAC Name	3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(3-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILES	Cc1cccc(OCCc2ccc(CN3CCN(C(=O)C=Cc4ccc(Oc5ccc(OCc6ccccc6Cl)cn5)c(C)c4)CC3)cc2)c1
InChI	InChI=1S/C42H42ClN3O4/c1-31-6-5-8-37(26-31)48-25-20-33-10-12-35(13-11-33)29-45-21-23-46(24-22-45)42(47)19-15-34-14-17-40(32(2)27-34)50-41-18-16-38(28-44-41)49-30-36-7-3-4-9-39(36)43/h3-19,26-28H,20-25,29-30H2,1-2H3
InChIKey	MOCRUBYQTMJNEB-UHFFFAOYSA-N
XLogP	8.70
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	688.27
LogP ≤ 5	8.70
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-(3-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-methylphenyl]-1-[4-[[4-[2-(3-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 77267646) is 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(3-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-methylphenyl]-1-[4-[[4-[2-(3-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-methylphenyl]-1-[4-[[4-[2-(3-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cccc(OCCc2ccc(CN3CCN(C(=O)C=Cc4ccc(Oc5ccc(OCc6ccccc6Cl)cn5)c(C)c4)CC3)cc2)c1.

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

The InChIKey is MOCRUBYQTMJNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42ClN3O4/c1-31-6-5-8-37(26-31)48-25-20-33-10-12-35(13-11-33)29-45-21-23-46(24-22-45)42(47)19-15-34-14-17-40(32(2)27-34)50-41-18-16-38(28-44-41)49-30-36-7-3-4-9-39(36)43/h3-19,26-28H,20-25,29-30H2,1-2H3.

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

3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(3-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 688.27 g/mol, XLogP of 8.70, 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-(3-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 77267646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).