1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate

C28H34O6S — CID 176691620

IUPAC1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)Oc1ccc(Sc2ccc(OC(CCC)OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C28H34O6S/c1-7-9-25(33-27(29)19(3)4)31-21-11-15-23(16-12-21)35-24-17-13-22(14-18-24)32-26(10-8-2)34-28(30)20(5)6/h11-18,25-26H,3,5,7-10H2,1-2,4,6H3
InChIKeyKBRSJVHOANODNK-UHFFFAOYSA-N
MW498.64 g/mol
LogP7.09
Rot. Bonds14

About 1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate

1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate (PubChem CID 176691620) has the molecular formula C28H34O6S and a molecular weight of 498.64 g/mol. Its IUPAC name is 1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate
PubChem CID176691620
Molecular FormulaC28H34O6S
Molecular Weight498.64 g/mol
Exact Mass498.21
IUPAC Name1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)Oc1ccc(Sc2ccc(OC(CCC)OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C28H34O6S/c1-7-9-25(33-27(29)19(3)4)31-21-11-15-23(16-12-21)35-24-17-13-22(14-18-24)32-26(10-8-2)34-28(30)20(5)6/h11-18,25-26H,3,5,7-10H2,1-2,4,6H3
InChIKeyKBRSJVHOANODNK-UHFFFAOYSA-N
XLogP7.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-phenylmethoxybutyl 2-methylprop-2-enoate
CID 176719356
1-[4-[4-[4-(1-prop-2-enoyloxybutoxy)phenyl]buta-1,3-diynyl]phenoxy]butyl prop-2-enoate
CID 89053451
1-(4-acetylphenoxy)butyl prop-2-enoate
CID 59237709
[3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate
CID 141224428
[3-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate
CID 141224422
3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate
CID 59739169
1-phenoxybutyl propanoate
CID 139884705
1-(4-methylsulfanylphenyl)pentyl 2-methylprop-2-enoate
CID 156761879
[3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate
CID 141224407
1-[4-[[4-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22602054
methyl 2-methylprop-2-enoate;phenylsulfanylbenzene
CID 174614138
1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate
CID 136994075

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate?
The IUPAC name of 1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate (CID 176691620) is 1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC)Oc1ccc(Sc2ccc(OC(CCC)OC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate?
The InChIKey is KBRSJVHOANODNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O6S/c1-7-9-25(33-27(29)19(3)4)31-21-11-15-23(16-12-21)35-24-17-13-22(14-18-24)32-26(10-8-2)34-28(30)20(5)6/h11-18,25-26H,3,5,7-10H2,1-2,4,6H3.
What are the key properties of 1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate?
1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate has a molecular weight of 498.64 g/mol, XLogP of 7.09, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 176691620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).