ethyl 2-[2-chloro-4-[3-[2-(4-chlorophenyl)ethynyl]-5-[(1-methylpiperidin-4-yl)methoxy]phenyl]sulfanylphenoxy]acetate

C31H31Cl2NO4S — CID 67172205

IUPACethyl 2-[2-chloro-4-[3-[2-(4-chlorophenyl)ethynyl]-5-[(1-methylpiperidin-4-yl)methoxy]phenyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(Sc2cc(C#Cc3ccc(Cl)cc3)cc(OCC3CCN(C)CC3)c2)cc1Cl
InChIInChI=1S/C31H31Cl2NO4S/c1-3-36-31(35)21-38-30-11-10-27(19-29(30)33)39-28-17-24(5-4-22-6-8-25(32)9-7-22)16-26(18-28)37-20-23-12-14-34(2)15-13-23/h6-11,16-19,23H,3,12-15,20-21H2,1-2H3
InChIKeyZWQVIPSWPLPYPJ-UHFFFAOYSA-N
MW584.57 g/mol
LogP7.21
Rot. Bonds9

About ethyl 2-[2-chloro-4-[3-[2-(4-chlorophenyl)ethynyl]-5-[(1-methylpiperidin-4-yl)methoxy]phenyl]sulfanylphenoxy]acetate

ethyl 2-[2-chloro-4-[3-[2-(4-chlorophenyl)ethynyl]-5-[(1-methylpiperidin-4-yl)methoxy]phenyl]sulfanylphenoxy]acetate (PubChem CID 67172205) has the molecular formula C31H31Cl2NO4S and a molecular weight of 584.57 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-[3-[2-(4-chlorophenyl)ethynyl]-5-[(1-methylpiperidin-4-yl)methoxy]phenyl]sulfanylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-[3-[2-(4-chlorophenyl)ethynyl]-5-[(1-methylpiperidin-4-yl)methoxy]phenyl]sulfanylphenoxy]acetate
PubChem CID67172205
Molecular FormulaC31H31Cl2NO4S
Molecular Weight584.57 g/mol
Exact Mass583.14
IUPAC Nameethyl 2-[2-chloro-4-[3-[2-(4-chlorophenyl)ethynyl]-5-[(1-methylpiperidin-4-yl)methoxy]phenyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(Sc2cc(C#Cc3ccc(Cl)cc3)cc(OCC3CCN(C)CC3)c2)cc1Cl
InChIInChI=1S/C31H31Cl2NO4S/c1-3-36-31(35)21-38-30-11-10-27(19-29(30)33)39-28-17-24(5-4-22-6-8-25(32)9-7-22)16-26(18-28)37-20-23-12-14-34(2)15-13-23/h6-11,16-19,23H,3,12-15,20-21H2,1-2H3
InChIKeyZWQVIPSWPLPYPJ-UHFFFAOYSA-N
XLogP7.21
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.57
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-[3-[2-(4-chlorophenyl)ethynyl]-5-[(1-methylpiperidin-4-yl)methoxy]phenyl]sulfanylphenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-[3-[2-(4-chlorophenyl)ethynyl]-5-[(1-methylpiperidin-4-yl)methoxy]phenyl]sulfanylphenoxy]acetate (CID 67172205) is ethyl 2-[2-chloro-4-[3-[2-(4-chlorophenyl)ethynyl]-5-[(1-methylpiperidin-4-yl)methoxy]phenyl]sulfanylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-[3-[2-(4-chlorophenyl)ethynyl]-5-[(1-methylpiperidin-4-yl)methoxy]phenyl]sulfanylphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-[3-[2-(4-chlorophenyl)ethynyl]-5-[(1-methylpiperidin-4-yl)methoxy]phenyl]sulfanylphenoxy]acetate is CCOC(=O)COc1ccc(Sc2cc(C#Cc3ccc(Cl)cc3)cc(OCC3CCN(C)CC3)c2)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-[3-[2-(4-chlorophenyl)ethynyl]-5-[(1-methylpiperidin-4-yl)methoxy]phenyl]sulfanylphenoxy]acetate?
The InChIKey is ZWQVIPSWPLPYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2NO4S/c1-3-36-31(35)21-38-30-11-10-27(19-29(30)33)39-28-17-24(5-4-22-6-8-25(32)9-7-22)16-26(18-28)37-20-23-12-14-34(2)15-13-23/h6-11,16-19,23H,3,12-15,20-21H2,1-2H3.
What are the key properties of ethyl 2-[2-chloro-4-[3-[2-(4-chlorophenyl)ethynyl]-5-[(1-methylpiperidin-4-yl)methoxy]phenyl]sulfanylphenoxy]acetate?
ethyl 2-[2-chloro-4-[3-[2-(4-chlorophenyl)ethynyl]-5-[(1-methylpiperidin-4-yl)methoxy]phenyl]sulfanylphenoxy]acetate has a molecular weight of 584.57 g/mol, XLogP of 7.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-[3-[2-(4-chlorophenyl)ethynyl]-5-[(1-methylpiperidin-4-yl)methoxy]phenyl]sulfanylphenoxy]acetate is sourced from PubChem (CID 67172205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).