ethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate

C25H21Cl3O3S — CID 68575677

IUPACethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCC=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C25H21Cl3O3S/c1-2-30-25(29)16-31-24-12-11-21(15-23(24)28)32-14-13-22(17-3-7-19(26)8-4-17)18-5-9-20(27)10-6-18/h3-13,15H,2,14,16H2,1H3
InChIKeyCVKPWPNBXGAYTD-UHFFFAOYSA-N
MW507.87 g/mol
LogP7.81
Rot. Bonds9

About ethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate

ethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate (PubChem CID 68575677) has the molecular formula C25H21Cl3O3S and a molecular weight of 507.87 g/mol. Its IUPAC name is ethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate
PubChem CID68575677
Molecular FormulaC25H21Cl3O3S
Molecular Weight507.87 g/mol
Exact Mass506.03
IUPAC Nameethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCC=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C25H21Cl3O3S/c1-2-30-25(29)16-31-24-12-11-21(15-23(24)28)32-14-13-22(17-3-7-19(26)8-4-17)18-5-9-20(27)10-6-18/h3-13,15H,2,14,16H2,1H3
InChIKeyCVKPWPNBXGAYTD-UHFFFAOYSA-N
XLogP7.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.87
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575459
ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate
CID 91315230
2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 66759699
2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 90811128
ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate
CID 91169719
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid
CID 14878288
ethyl 2-[2-(4-chlorobenzoyl)-4-ethylphenoxy]acetate
CID 54226041
ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate
CID 90754515
2-[4-[3-(2-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68574914
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate?
The IUPAC name of ethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate (CID 68575677) is ethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate is CCOC(=O)COc1ccc(SCC=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of ethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate?
The InChIKey is CVKPWPNBXGAYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl3O3S/c1-2-30-25(29)16-31-24-12-11-21(15-23(24)28)32-14-13-22(17-3-7-19(26)8-4-17)18-5-9-20(27)10-6-18/h3-13,15H,2,14,16H2,1H3.
What are the key properties of ethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate?
ethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate has a molecular weight of 507.87 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate is sourced from PubChem (CID 68575677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).