2-[2-chloro-4-[3-chloro-4-(2-prop-2-enoyloxyethoxy)phenyl]sulfanylphenoxy]ethyl prop-2-enoate

C22H20Cl2O6S — CID 139668891

IUPAC2-[2-chloro-4-[3-chloro-4-(2-prop-2-enoyloxyethoxy)phenyl]sulfanylphenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(Sc2ccc(OCCOC(=O)C=C)c(Cl)c2)cc1Cl
InChIInChI=1S/C22H20Cl2O6S/c1-3-21(25)29-11-9-27-19-7-5-15(13-17(19)23)31-16-6-8-20(18(24)14-16)28-10-12-30-22(26)4-2/h3-8,13-14H,1-2,9-12H2
InChIKeyLUUVWOGTHLXLHU-UHFFFAOYSA-N
MW483.37 g/mol
LogP5.36
Rot. Bonds12

About 2-[2-chloro-4-[3-chloro-4-(2-prop-2-enoyloxyethoxy)phenyl]sulfanylphenoxy]ethyl prop-2-enoate

2-[2-chloro-4-[3-chloro-4-(2-prop-2-enoyloxyethoxy)phenyl]sulfanylphenoxy]ethyl prop-2-enoate (PubChem CID 139668891) has the molecular formula C22H20Cl2O6S and a molecular weight of 483.37 g/mol. Its IUPAC name is 2-[2-chloro-4-[3-chloro-4-(2-prop-2-enoyloxyethoxy)phenyl]sulfanylphenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-chloro-4-[3-chloro-4-(2-prop-2-enoyloxyethoxy)phenyl]sulfanylphenoxy]ethyl prop-2-enoate
PubChem CID139668891
Molecular FormulaC22H20Cl2O6S
Molecular Weight483.37 g/mol
Exact Mass482.04
IUPAC Name2-[2-chloro-4-[3-chloro-4-(2-prop-2-enoyloxyethoxy)phenyl]sulfanylphenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(Sc2ccc(OCCOC(=O)C=C)c(Cl)c2)cc1Cl
InChIInChI=1S/C22H20Cl2O6S/c1-3-21(25)29-11-9-27-19-7-5-15(13-17(19)23)31-16-6-8-20(18(24)14-16)28-10-12-30-22(26)4-2/h3-8,13-14H,1-2,9-12H2
InChIKeyLUUVWOGTHLXLHU-UHFFFAOYSA-N
XLogP5.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.37
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate
CID 58160674
2-(2,4-dimethylphenoxy)ethyl prop-2-enoate
CID 58160672
1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone
CID 118297057
2-[2-(2-hydroxyethoxy)phenoxy]ethyl prop-2-enoate
CID 147852586
2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
CID 59739112
2-(2-prop-2-enoyloxyethoxy)benzoic acid
CID 18974630
2-(2,3-diaminophenoxy)ethyl prop-2-enoate
CID 141212699
4-[4-hydroxy-2-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate
CID 121338867
2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate
CID 90919294
2-[4-[3-[3-[4-(2-prop-2-enoyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]naphthalen-2-yl]naphthalen-1-yl]oxyethyl prop-2-enoate
CID 118232952
2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate
CID 121373988
bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529952

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[3-chloro-4-(2-prop-2-enoyloxyethoxy)phenyl]sulfanylphenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[2-chloro-4-[3-chloro-4-(2-prop-2-enoyloxyethoxy)phenyl]sulfanylphenoxy]ethyl prop-2-enoate (CID 139668891) is 2-[2-chloro-4-[3-chloro-4-(2-prop-2-enoyloxyethoxy)phenyl]sulfanylphenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-chloro-4-[3-chloro-4-(2-prop-2-enoyloxyethoxy)phenyl]sulfanylphenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-chloro-4-[3-chloro-4-(2-prop-2-enoyloxyethoxy)phenyl]sulfanylphenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(Sc2ccc(OCCOC(=O)C=C)c(Cl)c2)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[3-chloro-4-(2-prop-2-enoyloxyethoxy)phenyl]sulfanylphenoxy]ethyl prop-2-enoate?
The InChIKey is LUUVWOGTHLXLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2O6S/c1-3-21(25)29-11-9-27-19-7-5-15(13-17(19)23)31-16-6-8-20(18(24)14-16)28-10-12-30-22(26)4-2/h3-8,13-14H,1-2,9-12H2.
What are the key properties of 2-[2-chloro-4-[3-chloro-4-(2-prop-2-enoyloxyethoxy)phenyl]sulfanylphenoxy]ethyl prop-2-enoate?
2-[2-chloro-4-[3-chloro-4-(2-prop-2-enoyloxyethoxy)phenyl]sulfanylphenoxy]ethyl prop-2-enoate has a molecular weight of 483.37 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[3-chloro-4-(2-prop-2-enoyloxyethoxy)phenyl]sulfanylphenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 139668891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).